4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

C22H16Cl2F3NO3S — CID 45141385

IUPAC4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16Cl2F3NO3S/c1-11(13-4-6-14(7-5-13)21(30)31)28-20(29)17-16(18(23)32-19(17)24)10-12-2-8-15(9-3-12)22(25,26)27/h2-9,11H,10H2,1H3,(H,28,29)(H,30,31)/t11-/m0/s1
InChIKeyBRXCAJPSRGPHSW-NSHDSACASA-N
MW502.34 g/mol
LogP6.85
Rot. Bonds6

About 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 45141385) has the molecular formula C22H16Cl2F3NO3S and a molecular weight of 502.34 g/mol. Its IUPAC name is 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID45141385
Molecular FormulaC22H16Cl2F3NO3S
Molecular Weight502.34 g/mol
Exact Mass501.02
IUPAC Name4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16Cl2F3NO3S/c1-11(13-4-6-14(7-5-13)21(30)31)28-20(29)17-16(18(23)32-19(17)24)10-12-2-8-15(9-3-12)22(25,26)27/h2-9,11H,10H2,1H3,(H,28,29)(H,30,31)/t11-/m0/s1
InChIKeyBRXCAJPSRGPHSW-NSHDSACASA-N
XLogP6.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.34
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 159068487
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 56667574
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
4-[(1S)-1-[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138670563
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
2,4,5-trimethyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 46599636
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797
4-[(1S)-1-[[5-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559571
4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
CID 91071588
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid (CID 45141385) is 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BRXCAJPSRGPHSW-NSHDSACASA-N. The full InChI is InChI=1S/C22H16Cl2F3NO3S/c1-11(13-4-6-14(7-5-13)21(30)31)28-20(29)17-16(18(23)32-19(17)24)10-12-2-8-15(9-3-12)22(25,26)27/h2-9,11H,10H2,1H3,(H,28,29)(H,30,31)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 502.34 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 45141385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).