4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid

C26H21F7N2O3 — CID 87750486

IUPAC4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H21F7N2O3/c1-14-9-18(21(27)8-7-16-5-6-17(24(37)38)11-20(16)26(31,32)33)12-22(35-14)23(36)34-13-15-3-2-4-19(10-15)25(28,29)30/h2-6,9-12,21H,7-8,13H2,1H3,(H,34,36)(H,37,38)
InChIKeyJUVBKYJDLOCVAS-UHFFFAOYSA-N
MW542.45 g/mol
LogP6.70
Rot. Bonds8

About 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid

4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 87750486) has the molecular formula C26H21F7N2O3 and a molecular weight of 542.45 g/mol. Its IUPAC name is 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
PubChem CID87750486
Molecular FormulaC26H21F7N2O3
Molecular Weight542.45 g/mol
Exact Mass542.14
IUPAC Name4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C26H21F7N2O3/c1-14-9-18(21(27)8-7-16-5-6-17(24(37)38)11-20(16)26(31,32)33)12-22(35-14)23(36)34-13-15-3-2-4-19(10-15)25(28,29)30/h2-6,9-12,21H,7-8,13H2,1H3,(H,34,36)(H,37,38)
InChIKeyJUVBKYJDLOCVAS-UHFFFAOYSA-N
XLogP6.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.45
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic 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

4-[[6-[3-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
CID 118191094
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
3-[2-(Aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
CID 67411145
3-[[6-[3-(Hydroxymethyl)phenyl]-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 91810751
2-(2-(6-(3-(Aminomethyl)phenyl)picolinamido)phenyl)acetic acid
CID 117820157
3-[[6-[3-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
CID 118191093
(S)-4-(2-(2-(2-(3,5-dimethylphenyl)-5-(2-(2-fluoro-6-(trifluoromethyl)phenyl)acetyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl)propylamino)ethyl)benzoic acid
CID 44432657
4-((5-(2-methyl-6-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-4-yl)-2H-tetrazol-2-yl)methyl)benzoic acid
CID 46225491
3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoic acid
CID 72547020
4-(3-(2-Phenylacetamido)phenyl)pyridine-2,6-dicarboxylic acid
CID 137658451
(3S)-3-[[6-(2,3-dimethylphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 57521311
(3S)-3-[[6-(2,3-difluorophenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 60141087

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid (CID 87750486) is 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid is Cc1cc(C(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is JUVBKYJDLOCVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N2O3/c1-14-9-18(21(27)8-7-16-5-6-17(24(37)38)11-20(16)26(31,32)33)12-22(35-14)23(36)34-13-15-3-2-4-19(10-15)25(28,29)30/h2-6,9-12,21H,7-8,13H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 542.45 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 87750486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).