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

C27H25F3N2O3 — CID 121417164

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

3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121417164) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 121417164
• Molecular Formula: C27H25F3N2O3
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(C(F)(F)F)c2)cc1)C1CC1
• InChI: InChI=1S/C27H25F3N2O3/c1-16-17(11-12-24(33)34)3-2-4-23(16)32-26(35)25(20-9-10-20)19-7-5-18(6-8-19)21-13-22(15-31-14-21)27(28,29)30/h2-8,13-15,20,25H,9-12H2,1H3,(H,32,35)(H,33,34)
• InChIKey: LZMQTYJCNOSLHW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121417164) is 3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(C(F)(F)F)c2)cc1)C1CC1.

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

The InChIKey is LZMQTYJCNOSLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-16-17(11-12-24(33)34)3-2-4-23(16)32-26(35)25(20-9-10-20)19-7-5-18(6-8-19)21-13-22(15-31-14-21)27(28,29)30/h2-8,13-15,20,25H,9-12H2,1H3,(H,32,35)(H,33,34).

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

3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 482.50 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121417164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).