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

C27H31ClF4N4O3 — CID 129197203

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

2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129197203) has the molecular formula C27H31ClF4N4O3 and a molecular weight of 571.02 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 129197203
• Molecular Formula: C27H31ClF4N4O3
• Molecular Weight: 571.02 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4ccccc4F)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C27H31ClF4N4O3/c1-33-24(37)19-6-7-22(34-23(19)28)35-12-8-17(9-13-35)16-18-10-14-36(15-11-18)25(38)26(39,27(30,31)32)20-4-2-3-5-21(20)29/h2-7,17-18,39H,8-16H2,1H3,(H,33,37)/t26-/m1/s1
• InChIKey: IPHXFTXMKSXTKX-AREMUKBSSA-N
• XLogP: 4.53
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.02
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
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-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 129197203) is 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4ccccc4F)C(F)(F)F)CC3)CC2)nc1Cl.

What is the InChIKey of 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is IPHXFTXMKSXTKX-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31ClF4N4O3/c1-33-24(37)19-6-7-22(34-23(19)28)35-12-8-17(9-13-35)16-18-10-14-36(15-11-18)25(38)26(39,27(30,31)32)20-4-2-3-5-21(20)29/h2-7,17-18,39H,8-16H2,1H3,(H,33,37)/t26-/m1/s1.

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

2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 571.02 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-(2-fluorophenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129197203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).