2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

C28H31ClF6N4O4 — CID 137355527

About 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 137355527) has the molecular formula C28H31ClF6N4O4 and a molecular weight of 637.02 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 137355527
• Molecular Formula: C28H31ClF6N4O4
• Molecular Weight: 637.02 g/mol
• Exact Mass: 636.19
• IUPAC Name: 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(OC(F)(F)F)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C28H31ClF6N4O4/c1-36-24(40)21-5-6-22(37-23(21)29)38-11-7-17(8-12-38)15-18-9-13-39(14-10-18)25(41)26(42,27(30,31)32)19-3-2-4-20(16-19)43-28(33,34)35/h2-6,16-18,42H,7-15H2,1H3,(H,36,40)
• InChIKey: QPENZNQPEPKUOU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.02
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 137355527) is 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cccc(OC(F)(F)F)c4)C(F)(F)F)CC3)CC2)nc1Cl.

What is the InChIKey of 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is QPENZNQPEPKUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF6N4O4/c1-36-24(40)21-5-6-22(37-23(21)29)38-11-7-17(8-12-38)15-18-9-13-39(14-10-18)25(41)26(42,27(30,31)32)19-3-2-4-20(16-19)43-28(33,34)35/h2-6,16-18,42H,7-15H2,1H3,(H,36,40).

What are the key properties of 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 637.02 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 137355527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).