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

C₃₀H₃₁F₃N₂O₄ — CID 121417056

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 Name: 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid
• PubChem CID: 121417056
• Molecular Formula: C₃₀H₃₁F₃N₂O₄
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: 3-[3-[[(2R)-2-cyclopentyl-2-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]amino]-6-methoxy-2-methylphenyl]propanoic acid
• SMILES: COc1ccc(NC(=O)[C@@H](c2ccc(-c3cncc(C(F)(F)F)c3)cc2)C2CCCC2)c(C)c1CCC(=O)O
• InChI: 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
• InChIKey: DLPJPIYIOFIHSX-MUUNZHRXSA-N
• XLogP: 7.01
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 121417056 — identifiers, structure, computed properties (public domain)

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