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

C28H34ClF3N4O3 — CID 142321313

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

2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 142321313) has the molecular formula C28H34ClF3N4O3 and a molecular weight of 567.05 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 142321313
• Molecular Formula: C28H34ClF3N4O3
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(C(C(=O)N(C)C2CC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)C2)C(F)(F)F)c1
• InChI: InChI=1S/C28H34ClF3N4O3/c1-34(2)26(37)22-8-9-23(33-25(22)29)36-12-10-17(11-13-36)19-14-20(15-19)35(3)27(38)24(28(30,31)32)18-6-5-7-21(16-18)39-4/h5-9,16-17,19-20,24H,10-15H2,1-4H3
• InChIKey: ZOFWVLBAINLATN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
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-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide (CID 142321313) is 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide is COc1cccc(C(C(=O)N(C)C2CC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)C2)C(F)(F)F)c1.

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

The InChIKey is ZOFWVLBAINLATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3N4O3/c1-34(2)26(37)22-8-9-23(33-25(22)29)36-12-10-17(11-13-36)19-14-20(15-19)35(3)27(38)24(28(30,31)32)18-6-5-7-21(16-18)39-4/h5-9,16-17,19-20,24H,10-15H2,1-4H3.

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

2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 567.05 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 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-[methyl-[3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]amino]cyclobutyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142321313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).