5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C25H22Cl2F3N3O2S — CID 118112506

IUPAC5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)s1
InChIInChI=1S/C25H22Cl2F3N3O2S/c26-19-6-3-7-20(27)22(19)24(35)33-12-10-32(11-13-33)15-17-8-9-21(36-17)23(34)31-14-16-4-1-2-5-18(16)25(28,29)30/h1-9H,10-15H2,(H,31,34)
InChIKeyZGQPAZFNDZNQQE-UHFFFAOYSA-N
MW556.44 g/mol
LogP5.96
Rot. Bonds6

About 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112506) has the molecular formula C25H22Cl2F3N3O2S and a molecular weight of 556.44 g/mol. Its IUPAC name is 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112506
Molecular FormulaC25H22Cl2F3N3O2S
Molecular Weight556.44 g/mol
Exact Mass555.08
IUPAC Name5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)s1
InChIInChI=1S/C25H22Cl2F3N3O2S/c26-19-6-3-7-20(27)22(19)24(35)33-12-10-32(11-13-33)15-17-8-9-21(36-17)23(34)31-14-16-4-1-2-5-18(16)25(28,29)30/h1-9H,10-15H2,(H,31,34)
InChIKeyZGQPAZFNDZNQQE-UHFFFAOYSA-N
XLogP5.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-(2,6-dichlorobenzoyl)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

Related Compounds

N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-(2-chlorobenzyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 16065840
US9776991, Example 3
CID 118112541
US9776991, Example 31
CID 118112815
US9776991, Example 6
CID 135236076
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 25161520
N-[[1-[4-[(2R)-2-(3-aminopropanoylamino)-3-(2,4-dichlorophenyl)propanoyl]piperazin-1-yl]cyclohexyl]methyl]thiophene-2-carboxamide
CID 44397195
US9776991, Example 100
CID 118112565
US9776991, Example 76
CID 118112582
US9776991, Example 119
CID 118112586
US9776991, Example 98
CID 118112652
US9776991, Example 43
CID 118112664

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112506) is 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)s1.
What is the InChIKey of 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is ZGQPAZFNDZNQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O2S/c26-19-6-3-7-20(27)22(19)24(35)33-12-10-32(11-13-33)15-17-8-9-21(36-17)23(34)31-14-16-4-1-2-5-18(16)25(28,29)30/h1-9H,10-15H2,(H,31,34).
What are the key properties of 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 556.44 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).