2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide

C28H35Cl2F3N4O3 — CID 162619473

About 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 162619473) has the molecular formula C28H35Cl2F3N4O3 and a molecular weight of 603.51 g/mol. Its IUPAC name is 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 162619473
• Molecular Formula: C28H35Cl2F3N4O3
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.20
• IUPAC Name: 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CC(CCN(C)c1ccc(C(=O)N(C)C)c(Cl)n1)CC1CCN(C(=O)[C@@](O)(c2cccc(Cl)c2)C(F)(F)F)CC1
• InChI: InChI=1S/C28H35Cl2F3N4O3/c1-18(10-13-36(4)23-9-8-22(24(30)34-23)25(38)35(2)3)16-19-11-14-37(15-12-19)26(39)27(40,28(31,32)33)20-6-5-7-21(29)17-20/h5-9,17-19,40H,10-16H2,1-4H3/t18?,27-/m0/s1
• InChIKey: VVCCOIXZQTVDHZ-UEEDVJNSSA-N
• XLogP: 5.63
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	5.63
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-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide (CID 162619473) is 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide is CC(CCN(C)c1ccc(C(=O)N(C)C)c(Cl)n1)CC1CCN(C(=O)[C@@](O)(c2cccc(Cl)c2)C(F)(F)F)CC1.

What is the InChIKey of 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is VVCCOIXZQTVDHZ-UEEDVJNSSA-N. The full InChI is InChI=1S/C28H35Cl2F3N4O3/c1-18(10-13-36(4)23-9-8-22(24(30)34-23)25(38)35(2)3)16-19-11-14-37(15-12-19)26(39)27(40,28(31,32)33)20-6-5-7-21(29)17-20/h5-9,17-19,40H,10-16H2,1-4H3/t18?,27-/m0/s1.

What are the key properties of 2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[[4-[1-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 603.51 g/mol, XLogP of 5.63, 9 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-[(2S)-2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]-3-methylbutyl]-methylamino]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 162619473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).