2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

C28H33ClF4N4O4 — CID 137355540

About 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 137355540) has the molecular formula C28H33ClF4N4O4 and a molecular weight of 601.04 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 137355540
• Molecular Formula: C28H33ClF4N4O4
• Molecular Weight: 601.04 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cc(F)cc(OC)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C28H33ClF4N4O4/c1-34-25(38)22-3-4-23(35-24(22)29)36-9-5-17(6-10-36)13-18-7-11-37(12-8-18)26(39)27(40,28(31,32)33)19-14-20(30)16-21(15-19)41-2/h3-4,14-18,40H,5-13H2,1-2H3,(H,34,38)
• InChIKey: HHMHMHVHAWIUBN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.04
LogP ≤ 5	4.54
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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 137355540) is 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-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-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is CNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cc(F)cc(OC)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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is HHMHMHVHAWIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF4N4O4/c1-34-25(38)22-3-4-23(35-24(22)29)36-9-5-17(6-10-36)13-18-7-11-37(12-8-18)26(39)27(40,28(31,32)33)19-14-20(30)16-21(15-19)41-2/h3-4,14-18,40H,5-13H2,1-2H3,(H,34,38).

What are the key properties of 2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N-methyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 601.04 g/mol, XLogP of 4.54, 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-(3-fluoro-5-methoxyphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 137355540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).