5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C25H22ClF4N3O2S — CID 118112776

IUPAC5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1
InChIInChI=1S/C25H22ClF4N3O2S/c26-21-13-17(27)5-7-19(21)24(35)33-11-9-32(10-12-33)15-18-6-8-22(36-18)23(34)31-14-16-3-1-2-4-20(16)25(28,29)30/h1-8,13H,9-12,14-15H2,(H,31,34)
InChIKeyDGZAPUJXFWRLNM-UHFFFAOYSA-N
MW539.98 g/mol
LogP5.45
Rot. Bonds6

About 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112776) has the molecular formula C25H22ClF4N3O2S and a molecular weight of 539.98 g/mol. Its IUPAC name is 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112776
Molecular FormulaC25H22ClF4N3O2S
Molecular Weight539.98 g/mol
Exact Mass539.11
IUPAC Name5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1
InChIInChI=1S/C25H22ClF4N3O2S/c26-21-13-17(27)5-7-19(21)24(35)33-11-9-32(10-12-33)15-18-6-8-22(36-18)23(34)31-14-16-3-1-2-4-20(16)25(28,29)30/h1-8,13H,9-12,14-15H2,(H,31,34)
InChIKeyDGZAPUJXFWRLNM-UHFFFAOYSA-N
XLogP5.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112776) is 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1.
What is the InChIKey of 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is DGZAPUJXFWRLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N3O2S/c26-21-13-17(27)5-7-19(21)24(35)33-11-9-32(10-12-33)15-18-6-8-22(36-18)23(34)31-14-16-3-1-2-4-20(16)25(28,29)30/h1-8,13H,9-12,14-15H2,(H,31,34).
What are the key properties of 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 539.98 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).