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

C26H25ClF3N3O2S — CID 118112541

IUPAC5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)Cc3ccccc3Cl)CC2)s1
InChIInChI=1S/C26H25ClF3N3O2S/c27-22-8-4-2-5-18(22)15-24(34)33-13-11-32(12-14-33)17-20-9-10-23(36-20)25(35)31-16-19-6-1-3-7-21(19)26(28,29)30/h1-10H,11-17H2,(H,31,35)
InChIKeyFSLXQVBBUTZUIO-UHFFFAOYSA-N
MW536.02 g/mol
LogP5.24
Rot. Bonds7

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

5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112541) has the molecular formula C26H25ClF3N3O2S and a molecular weight of 536.02 g/mol. Its IUPAC name is 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112541
Molecular FormulaC26H25ClF3N3O2S
Molecular Weight536.02 g/mol
Exact Mass535.13
IUPAC Name5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)Cc3ccccc3Cl)CC2)s1
InChIInChI=1S/C26H25ClF3N3O2S/c27-22-8-4-2-5-18(22)15-24(34)33-13-11-32(12-14-33)17-20-9-10-23(36-20)25(35)31-16-19-6-1-3-7-21(19)26(28,29)30/h1-10H,11-17H2,(H,31,35)
InChIKeyFSLXQVBBUTZUIO-UHFFFAOYSA-N
XLogP5.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.02
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-chlorophenyl)thiophene-2-carboxamide
CID 18180543
US9776991, Example 31
CID 118112815
US9776991, Example 6
CID 135236076
2-chloro-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 4879880
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)thiophen-2-carboxamide
CID 44436728
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyclobutylthiophene-2-carboxamide
CID 44443781
4-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]thiophene-2-carboxamide
CID 44525823
N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 18112188
US9776991, Example 152
CID 118112500
US9776991, Example 81
CID 118112506

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112541) is 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)Cc3ccccc3Cl)CC2)s1.
What is the InChIKey of 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is FSLXQVBBUTZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O2S/c27-22-8-4-2-5-18(22)15-24(34)33-13-11-32(12-14-33)17-20-9-10-23(36-20)25(35)31-16-19-6-1-3-7-21(19)26(28,29)30/h1-10H,11-17H2,(H,31,35).
What are the key properties of 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 536.02 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).