3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid

C30H31F3N2O4 — CID 121417056

IUPAC3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](c2ccc(-c3cncc(C(F)(F)F)c3)cc2)C2CCCC2)c(C)c1CCC(=O)O
InChIInChI=1S/C30H31F3N2O4/c1-18-24(11-14-27(36)37)26(39-2)13-12-25(18)35-29(38)28(20-5-3-4-6-20)21-9-7-19(8-10-21)22-15-23(17-34-16-22)30(31,32)33/h7-10,12-13,15-17,20,28H,3-6,11,14H2,1-2H3,(H,35,38)(H,36,37)/t28-/m1/s1
InChIKeyDLPJPIYIOFIHSX-MUUNZHRXSA-N
MW540.58 g/mol
LogP7.01
Rot. Bonds9

About 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid

3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid (PubChem CID 121417056) has the molecular formula C30H31F3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid
PubChem CID121417056
Molecular FormulaC30H31F3N2O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](c2ccc(-c3cncc(C(F)(F)F)c3)cc2)C2CCCC2)c(C)c1CCC(=O)O
InChIInChI=1S/C30H31F3N2O4/c1-18-24(11-14-27(36)37)26(39-2)13-12-25(18)35-29(38)28(20-5-3-4-6-20)21-9-7-19(8-10-21)22-15-23(17-34-16-22)30(31,32)33/h7-10,12-13,15-17,20,28H,3-6,11,14H2,1-2H3,(H,35,38)(H,36,37)/t28-/m1/s1
InChIKeyDLPJPIYIOFIHSX-MUUNZHRXSA-N
XLogP7.01
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-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-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid (CID 121417056) is 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid is COc1ccc(NC(=O)[C@@H](c2ccc(-c3cncc(C(F)(F)F)c3)cc2)C2CCCC2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid?
The InChIKey is DLPJPIYIOFIHSX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31F3N2O4/c1-18-24(11-14-27(36)37)26(39-2)13-12-25(18)35-29(38)28(20-5-3-4-6-20)21-9-7-19(8-10-21)22-15-23(17-34-16-22)30(31,32)33/h7-10,12-13,15-17,20,28H,3-6,11,14H2,1-2H3,(H,35,38)(H,36,37)/t28-/m1/s1.
What are the key properties of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid?
3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid has a molecular weight of 540.58 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121417056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).