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

C29H35ClF4N4O3 — CID 155263147

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

2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 155263147) has the molecular formula C29H35ClF4N4O3 and a molecular weight of 599.07 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 155263147
• Molecular Formula: C29H35ClF4N4O3
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1cc(F)cc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C29H35ClF4N4O3/c1-18-14-21(17-22(31)15-18)28(41,29(32,33)34)27(40)38-12-8-20(9-13-38)16-19-6-10-37(11-7-19)24-5-4-23(25(30)35-24)26(39)36(2)3/h4-5,14-15,17,19-20,41H,6-13,16H2,1-3H3
• InChIKey: FSHDTYBJMMDIPK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
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,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide (CID 155263147) is 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is Cc1cc(F)cc(C(O)(C(=O)N2CCC(CC3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is FSHDTYBJMMDIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF4N4O3/c1-18-14-21(17-22(31)15-18)28(41,29(32,33)34)27(40)38-12-8-20(9-13-38)16-19-6-10-37(11-7-19)24-5-4-23(25(30)35-24)26(39)36(2)3/h4-5,14-15,17,19-20,41H,6-13,16H2,1-3H3.

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

2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 599.07 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[[1-[3,3,3-trifluoro-2-(3-fluoro-5-methylphenyl)-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155263147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).