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

C27H30Cl3F3N4O2S — CID 129196803

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

2-chloro-6-[4-[1-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 129196803) has the molecular formula C27H30Cl3F3N4O2S and a molecular weight of 637.98 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[1-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 129196803
• Molecular Formula: C27H30Cl3F3N4O2S
• Molecular Weight: 637.98 g/mol
• Exact Mass: 636.11
• IUPAC Name: 2-chloro-6-[4-[1-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(SC3CCN(C(=O)[C@H](c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C27H30Cl3F3N4O2S/c1-35(2)25(38)21-3-4-22(34-24(21)30)36-9-5-19(6-10-36)40-20-7-11-37(12-8-20)26(39)23(27(31,32)33)16-13-17(28)15-18(29)14-16/h3-4,13-15,19-20,23H,5-12H2,1-2H3/t23-/m0/s1
• InChIKey: KNXXHPBHGJNLFM-QHCPKHFHSA-N
• XLogP: 6.78
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.98
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
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-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[1-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 129196803) is 2-chloro-6-[4-[1-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

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

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

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

The InChIKey is KNXXHPBHGJNLFM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30Cl3F3N4O2S/c1-35(2)25(38)21-3-4-22(34-24(21)30)36-9-5-19(6-10-36)40-20-7-11-37(12-8-20)26(39)23(27(31,32)33)16-13-17(28)15-18(29)14-16/h3-4,13-15,19-20,23H,5-12H2,1-2H3/t23-/m0/s1.

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

2-chloro-6-[4-[1-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 637.98 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[1-[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoropropanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 129196803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).