| Drug Name |
VAPBGCRAUJRZPO-UHFFFAOYSA-N
|
| Synonyms |
CHEMBL3422020; SCHEMBL16528756; VAPBGCRAUJRZPO-UHFFFAOYSA-N; BDBM50080409; N-(5-Chloro-2-ethanesulfonyl-benzyl)-4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-benzamide |
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
518 |
|
| Logarithm of the Partition Coefficient (xlogp) |
3.5 |
| Rotatable Bond Count (rotbonds) |
7 |
| Hydrogen Bond Donor Count (hbonddonor) |
1 |
| Hydrogen Bond Acceptor Count (hbondacc) |
8 |
| Chemical Identifiers |
- Formula
- C23H27ClF3N3O3S
- IUPAC Name
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide - Canonical SMILES
-
CCS(=O)(=O)C1=C(C=C(C=C1)Cl)CNC(=O)C2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F
- InChI
-
InChI=1S/C23H27ClF3N3O3S/c1-3-34(32,33)21-7-6-19(24)12-18(21)14-28-22(31)16-4-5-17(20(13-16)23(25,26)27)15-30-10-8-29(2)9-11-30/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,28,31)
- InChIKey
-
VAPBGCRAUJRZPO-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 71768628
- TTD ID
- D0LL1P
|
|
|
|
|
|
|
|
