3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C29H29F3N2O3 — CID 121417032

IUPAC3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C1CCCC1
InChIInChI=1S/C29H29F3N2O3/c1-18-19(14-16-26(35)36)7-4-8-24(18)34-28(37)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-13-15-25(33-17-23)29(30,31)32/h4,7-13,15,17,21,27H,2-3,5-6,14,16H2,1H3,(H,34,37)(H,35,36)
InChIKeyRYDVHWGMMHCVIA-UHFFFAOYSA-N
MW510.56 g/mol
LogP7.01
Rot. Bonds8

About 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121417032) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID121417032
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C1CCCC1
InChIInChI=1S/C29H29F3N2O3/c1-18-19(14-16-26(35)36)7-4-8-24(18)34-28(37)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-13-15-25(33-17-23)29(30,31)32/h4,7-13,15,17,21,27H,2-3,5-6,14,16H2,1H3,(H,34,37)(H,35,36)
InChIKeyRYDVHWGMMHCVIA-UHFFFAOYSA-N
XLogP7.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121417032) is 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2ccc(C(F)(F)F)nc2)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is RYDVHWGMMHCVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-18-19(14-16-26(35)36)7-4-8-24(18)34-28(37)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-13-15-25(33-17-23)29(30,31)32/h4,7-13,15,17,21,27H,2-3,5-6,14,16H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 510.56 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121417032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).