2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide

C27H34ClF3N4O3 — CID 134437631

About 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 134437631) has the molecular formula C27H34ClF3N4O3 and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 134437631
• Molecular Formula: C27H34ClF3N4O3
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(C(C(=O)NC(C)CCC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C27H34ClF3N4O3/c1-17(32-25(36)23(27(29,30)31)19-6-5-7-20(16-19)38-4)8-9-18-12-14-35(15-13-18)22-11-10-21(24(28)33-22)26(37)34(2)3/h5-7,10-11,16-18,23H,8-9,12-15H2,1-4H3,(H,32,36)
• InChIKey: KHUWUGGEFWZTMX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide (CID 134437631) is 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide is COc1cccc(C(C(=O)NC(C)CCC2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is KHUWUGGEFWZTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF3N4O3/c1-17(32-25(36)23(27(29,30)31)19-6-5-7-20(16-19)38-4)8-9-18-12-14-35(15-13-18)22-11-10-21(24(28)33-22)26(37)34(2)3/h5-7,10-11,16-18,23H,8-9,12-15H2,1-4H3,(H,32,36).

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 555.04 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[3-[[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]butyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134437631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).