2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C31H40ClF3N4O3 — CID 129197045

About 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129197045) has the molecular formula C31H40ClF3N4O3 and a molecular weight of 609.13 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 129197045
• Molecular Formula: C31H40ClF3N4O3
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.27
• IUPAC Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CCc1cccc([C@@](O)(C(=O)N2CCC(C)(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C31H40ClF3N4O3/c1-5-21-7-6-8-23(19-21)30(42,31(33,34)35)28(41)39-17-13-29(2,14-18-39)20-22-11-15-38(16-12-22)25-10-9-24(26(32)36-25)27(40)37(3)4/h6-10,19,22,42H,5,11-18,20H2,1-4H3/t30-/m1/s1
• InChIKey: OQZHSULIEPQGEH-SSEXGKCCSA-N
• XLogP: 5.68
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	5.68
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-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129197045) is 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CCc1cccc([C@@](O)(C(=O)N2CCC(C)(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is OQZHSULIEPQGEH-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H40ClF3N4O3/c1-5-21-7-6-8-23(19-21)30(42,31(33,34)35)28(41)39-17-13-29(2,14-18-39)20-22-11-15-38(16-12-22)25-10-9-24(26(32)36-25)27(40)37(3)4/h6-10,19,22,42H,5,11-18,20H2,1-4H3/t30-/m1/s1.

What are the key properties of 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 609.13 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[[1-[(2R)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129197045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).