3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid

C42H48F5N3O4 — CID 176789452

About 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid

3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid (PubChem CID 176789452) has the molecular formula C42H48F5N3O4 and a molecular weight of 753.85 g/mol. Its IUPAC name is 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
• PubChem CID: 176789452
• Molecular Formula: C42H48F5N3O4
• Molecular Weight: 753.85 g/mol
• Exact Mass: 753.36
• IUPAC Name: 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
• SMILES: CC#Cc1cc(-c2c(C)cc(C)cc2C)c(F)c(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(C3CCN(CC4CC4)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C42H48F5N3O4/c1-7-8-29-18-30(37-25(5)16-24(4)17-26(37)6)40(44)38(39(29)43)33(20-36(52)53)48-41(54)34(15-23(2)3)50-22-31(32(19-35(50)51)42(45,46)47)28-11-13-49(14-12-28)21-27-9-10-27/h16-19,22-23,27-28,33-34H,9-15,20-21H2,1-6H3,(H,48,54)(H,52,53)
• InChIKey: YXUQNKLEDBUIGY-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.85
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?

The IUPAC name of 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid (CID 176789452) is 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?

The canonical SMILES for 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid is CC#Cc1cc(-c2c(C)cc(C)cc2C)c(F)c(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(C3CCN(CC4CC4)CC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?

The InChIKey is YXUQNKLEDBUIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F5N3O4/c1-7-8-29-18-30(37-25(5)16-24(4)17-26(37)6)40(44)38(39(29)43)33(20-36(52)53)48-41(54)34(15-23(2)3)50-22-31(32(19-35(50)51)42(45,46)47)28-11-13-49(14-12-28)21-27-9-10-27/h16-19,22-23,27-28,33-34H,9-15,20-21H2,1-6H3,(H,48,54)(H,52,53).

What are the key properties of 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?

3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid has a molecular weight of 753.85 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[1-(cyclopropylmethyl)piperidin-4-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 176789452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).