4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C27H26FNO4S — CID 11352067

IUPAC4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NCC4CCC(C(=O)O)CC4)sc3F)cc2)cc1
InChIInChI=1S/C27H26FNO4S/c1-16(30)18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-14-24(34-25(23)28)26(31)29-15-17-2-4-22(5-3-17)27(32)33/h6-14,17,22H,2-5,15H2,1H3,(H,29,31)(H,32,33)
InChIKeyCXXAQJLJHAAUEJ-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.04
Rot. Bonds7

About 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 11352067) has the molecular formula C27H26FNO4S and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID11352067
Molecular FormulaC27H26FNO4S
Molecular Weight479.57 g/mol
Exact Mass479.16
IUPAC Name4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NCC4CCC(C(=O)O)CC4)sc3F)cc2)cc1
InChIInChI=1S/C27H26FNO4S/c1-16(30)18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-14-24(34-25(23)28)26(31)29-15-17-2-4-22(5-3-17)27(32)33/h6-14,17,22H,2-5,15H2,1H3,(H,29,31)(H,32,33)
InChIKeyCXXAQJLJHAAUEJ-UHFFFAOYSA-N
XLogP6.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid 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

(R)-3-(4-(4''-acetylbiphenyl-4-yl)-5-fluorothiophene-2-carboxamido)-3-phenylpropanoic acid
CID 11213937
4-{(1S)-1-[({2,5-dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic acid
CID 24952927
4-{(1S)-1-[({2,5-Dimethyl-4-[3-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic Acid
CID 24953625
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138670944
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138670958
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138671622
N-[[1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527258
4-(2-fluorophenyl)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527268
2-(4-((4-(Biphenyl-4-yl)thiophene-2-carboxamido)methyl)phenyl)acetic acid
CID 54580192
4-[(1S)-1-[[6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 168269127
4-[(1S)-1-[[6-acetyl-2-[2-(4-fluorophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 156067190
3-(4-{2-[(4,5,6,7-Tetrahydro-thieno[3,2-c]pyridine-2-carbonyl)-amino]-acetyl}-phenyl)-propionic acid
CID 21465966

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 11352067) is 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NCC4CCC(C(=O)O)CC4)sc3F)cc2)cc1.
What is the InChIKey of 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CXXAQJLJHAAUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4S/c1-16(30)18-6-8-19(9-7-18)20-10-12-21(13-11-20)23-14-24(34-25(23)28)26(31)29-15-17-2-4-22(5-3-17)27(32)33/h6-14,17,22H,2-5,15H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 479.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11352067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).