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

C31H40ClF3N4O4 — CID 129197043

About 2-chloro-6-[4-[[1-[(2R)-2-(3-ethoxyphenyl)-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-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129197043) has the molecular formula C31H40ClF3N4O4 and a molecular weight of 625.13 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[(2R)-2-(3-ethoxyphenyl)-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-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 129197043
• Molecular Formula: C31H40ClF3N4O4
• Molecular Weight: 625.13 g/mol
• Exact Mass: 624.27
• IUPAC Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CCOc1cccc([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/C31H40ClF3N4O4/c1-5-43-23-8-6-7-22(19-23)30(42,31(33,34)35)28(41)39-17-13-29(2,14-18-39)20-21-11-15-38(16-12-21)25-10-9-24(26(32)36-25)27(40)37(3)4/h6-10,19,21,42H,5,11-18,20H2,1-4H3/t30-/m1/s1
• InChIKey: FVZXMQGZYKKPOQ-SSEXGKCCSA-N
• XLogP: 5.52
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.13
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-ethoxyphenyl)-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-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129197043) is 2-chloro-6-[4-[[1-[(2R)-2-(3-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CCOc1cccc([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-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is FVZXMQGZYKKPOQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H40ClF3N4O4/c1-5-43-23-8-6-7-22(19-23)30(42,31(33,34)35)28(41)39-17-13-29(2,14-18-39)20-21-11-15-38(16-12-21)25-10-9-24(26(32)36-25)27(40)37(3)4/h6-10,19,21,42H,5,11-18,20H2,1-4H3/t30-/m1/s1.

What are the key properties of 2-chloro-6-[4-[[1-[(2R)-2-(3-ethoxyphenyl)-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-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 625.13 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[[1-[(2R)-2-(3-ethoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129197043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).