3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C30H31F3N2O3 — CID 121416990

IUPAC3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1cc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)ccc1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O3/c1-18-14-22(10-12-25(18)23-15-24(17-34-16-23)30(31,32)33)28(21-6-3-4-7-21)29(38)35-26-9-5-8-20(19(26)2)11-13-27(36)37/h5,8-10,12,14-17,21,28H,3-4,6-7,11,13H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyRICMKGQEVPIXFQ-UHFFFAOYSA-N
MW524.58 g/mol
LogP7.31
Rot. Bonds8

About 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121416990) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID121416990
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Name3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1cc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)ccc1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O3/c1-18-14-22(10-12-25(18)23-15-24(17-34-16-23)30(31,32)33)28(21-6-3-4-7-21)29(38)35-26-9-5-8-20(19(26)2)11-13-27(36)37/h5,8-10,12,14-17,21,28H,3-4,6-7,11,13H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyRICMKGQEVPIXFQ-UHFFFAOYSA-N
XLogP7.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(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-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121416990) is 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1cc(C(C(=O)Nc2cccc(CCC(=O)O)c2C)C2CCCC2)ccc1-c1cncc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is RICMKGQEVPIXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c1-18-14-22(10-12-25(18)23-15-24(17-34-16-23)30(31,32)33)28(21-6-3-4-7-21)29(38)35-26-9-5-8-20(19(26)2)11-13-27(36)37/h5,8-10,12,14-17,21,28H,3-4,6-7,11,13H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 524.58 g/mol, XLogP of 7.31, 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-[3-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121416990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).