5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C21H15ClF4N2O2S — CID 55789080

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF4N2O2S/c1-11-8-17(28-19(29)15-7-6-14(23)9-16(15)22)31-18(11)20(30)27-10-12-2-4-13(5-3-12)21(24,25)26/h2-9H,10H2,1H3,(H,27,30)(H,28,29)
InChIKeyGNECPBRDZYKIFF-UHFFFAOYSA-N
MW470.88 g/mol
LogP6.05
Rot. Bonds5

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 55789080) has the molecular formula C21H15ClF4N2O2S and a molecular weight of 470.88 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID55789080
Molecular FormulaC21H15ClF4N2O2S
Molecular Weight470.88 g/mol
Exact Mass470.05
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF4N2O2S/c1-11-8-17(28-19(29)15-7-6-14(23)9-16(15)22)31-18(11)20(30)27-10-12-2-4-13(5-3-12)21(24,25)26/h2-9H,10H2,1H3,(H,27,30)(H,28,29)
InChIKeyGNECPBRDZYKIFF-UHFFFAOYSA-N
XLogP6.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
CID 78894139
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 112841204
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(2R)-2-(ethylamino)propyl]-3-methylthiophene-2-carboxamide
CID 120653979
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(4-chlorophenoxy)ethyl]-3-methylthiophene-2-carboxamide
CID 55729508
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
CID 56560758
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-phenoxypropyl)thiophene-2-carboxamide
CID 55789182
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiophene-2-carboxamide
CID 55848337
5-[(2-chlorobenzoyl)amino]-3-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 55734581
5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 55870829
2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
CID 78887621
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 55789080) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is GNECPBRDZYKIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O2S/c1-11-8-17(28-19(29)15-7-6-14(23)9-16(15)22)31-18(11)20(30)27-10-12-2-4-13(5-3-12)21(24,25)26/h2-9H,10H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 470.88 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55789080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).