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

C30H31F3N2O3 — CID 121417163

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

3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121417163) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 121417163
• Molecular Formula: C30H31F3N2O3
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.23
• IUPAC Name: 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1ncc(-c2ccc([C@H](C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C30H31F3N2O3/c1-18-20(14-15-27(36)37)8-5-9-26(18)35-29(38)28(22-6-3-4-7-22)23-12-10-21(11-13-23)24-16-25(30(31,32)33)19(2)34-17-24/h5,8-13,16-17,22,28H,3-4,6-7,14-15H2,1-2H3,(H,35,38)(H,36,37)/t28-/m1/s1
• InChIKey: YILCZFTZYAVJRF-MUUNZHRXSA-N
• XLogP: 7.31
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121417163) is 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1ncc(-c2ccc([C@H](C(=O)Nc3cccc(CCC(=O)O)c3C)C3CCCC3)cc2)cc1C(F)(F)F.

What is the InChIKey of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

The InChIKey is YILCZFTZYAVJRF-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c1-18-20(14-15-27(36)37)8-5-9-26(18)35-29(38)28(22-6-3-4-7-22)23-12-10-21(11-13-23)24-16-25(30(31,32)33)19(2)34-17-24/h5,8-13,16-17,22,28H,3-4,6-7,14-15H2,1-2H3,(H,35,38)(H,36,37)/t28-/m1/s1.

What are the key properties of 3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?

3-[3-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-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-[[(2R)-2-cyclopentyl-2-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121417163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).