2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C29H35Cl2F3N4O4 — CID 129197119

About 2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129197119) has the molecular formula C29H35Cl2F3N4O4 and a molecular weight of 631.52 g/mol. Its IUPAC name is 2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 129197119
• Molecular Formula: C29H35Cl2F3N4O4
• Molecular Weight: 631.52 g/mol
• Exact Mass: 630.20
• IUPAC Name: 2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: COc1cc(Cl)cc([C@@](O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C29H35Cl2F3N4O4/c1-36(2)26(39)23-4-5-24(35-25(23)31)37-10-6-18(7-11-37)14-19-8-12-38(13-9-19)27(40)28(41,29(32,33)34)20-15-21(30)17-22(16-20)42-3/h4-5,15-19,41H,6-14H2,1-3H3/t28-/m1/s1
• InChIKey: WABBWCBMWHEYRY-MUUNZHRXSA-N
• XLogP: 5.39
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	5.39
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-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129197119) is 2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-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-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is COc1cc(Cl)cc([C@@](O)(C(=O)N2CCC(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-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is WABBWCBMWHEYRY-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H35Cl2F3N4O4/c1-36(2)26(39)23-4-5-24(35-25(23)31)37-10-6-18(7-11-37)14-19-8-12-38(13-9-19)27(40)28(41,29(32,33)34)20-15-21(30)17-22(16-20)42-3/h4-5,15-19,41H,6-14H2,1-3H3/t28-/m1/s1.

What are the key properties of 2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-[[1-[(2R)-2-(3-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 631.52 g/mol, XLogP of 5.39, 7 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-chloro-5-methoxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129197119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).