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

C27H30Cl3F3N4O3S — CID 129196796

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

2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129196796) has the molecular formula C27H30Cl3F3N4O3S and a molecular weight of 653.98 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 129196796
• Molecular Formula: C27H30Cl3F3N4O3S
• Molecular Weight: 653.98 g/mol
• Exact Mass: 652.11
• IUPAC Name: 2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(SC3CCN(C(=O)[C@](O)(c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C27H30Cl3F3N4O3S/c1-35(2)24(38)21-3-4-22(34-23(21)30)36-9-5-19(6-10-36)41-20-7-11-37(12-8-20)25(39)26(40,27(31,32)33)16-13-17(28)15-18(29)14-16/h3-4,13-15,19-20,40H,5-12H2,1-2H3/t26-/m1/s1
• InChIKey: JPAJJQNAFQPBHP-AREMUKBSSA-N
• XLogP: 5.89
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.98
LogP ≤ 5	5.89
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-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129196796) is 2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(SC3CCN(C(=O)[C@](O)(c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)CC2)nc1Cl.

What is the InChIKey of 2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is JPAJJQNAFQPBHP-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30Cl3F3N4O3S/c1-35(2)24(38)21-3-4-22(34-23(21)30)36-9-5-19(6-10-36)41-20-7-11-37(12-8-20)25(39)26(40,27(31,32)33)16-13-17(28)15-18(29)14-16/h3-4,13-15,19-20,40H,5-12H2,1-2H3/t26-/m1/s1.

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

2-chloro-6-[4-[1-[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 653.98 g/mol, XLogP of 5.89, 6 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-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129196796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).