2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide

C30H37ClF3N7O4 — CID 146316274

About 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide

2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 146316274) has the molecular formula C30H37ClF3N7O4 and a molecular weight of 652.12 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide
• PubChem CID: 146316274
• Molecular Formula: C30H37ClF3N7O4
• Molecular Weight: 652.12 g/mol
• Exact Mass: 651.25
• IUPAC Name: 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide
• SMILES: COc1cccc([C@@](O)(C(=O)N(C)CCC[C@H]2CCCN(c3ccc(C(=O)N(C)CCn4cncn4)c(Cl)n3)C2)C(F)(F)F)c1
• InChI: InChI=1S/C30H37ClF3N7O4/c1-38(15-16-41-20-35-19-36-41)27(42)24-11-12-25(37-26(24)31)40-14-6-8-21(18-40)7-5-13-39(2)28(43)29(44,30(32,33)34)22-9-4-10-23(17-22)45-3/h4,9-12,17,19-21,44H,5-8,13-16,18H2,1-3H3/t21-,29+/m0/s1
• InChIKey: UAVMSJYBWPAAGY-KCWXNJEJSA-N
• XLogP: 4.01
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.12
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide (CID 146316274) is 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide is COc1cccc([C@@](O)(C(=O)N(C)CCC[C@H]2CCCN(c3ccc(C(=O)N(C)CCn4cncn4)c(Cl)n3)C2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide?

The InChIKey is UAVMSJYBWPAAGY-KCWXNJEJSA-N. The full InChI is InChI=1S/C30H37ClF3N7O4/c1-38(15-16-41-20-35-19-36-41)27(42)24-11-12-25(37-26(24)31)40-14-6-8-21(18-40)7-5-13-39(2)28(43)29(44,30(32,33)34)22-9-4-10-23(17-22)45-3/h4,9-12,17,19-21,44H,5-8,13-16,18H2,1-3H3/t21-,29+/m0/s1.

What are the key properties of 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide?

2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 652.12 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-6-[(3R)-3-[3-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]propyl]piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 146316274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).