2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C29H36ClF3N4O3 — CID 142321428

About 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 142321428) has the molecular formula C29H36ClF3N4O3 and a molecular weight of 581.08 g/mol. Its IUPAC name is 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 142321428
• Molecular Formula: C29H36ClF3N4O3
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.24
• IUPAC Name: 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CCOc1cccc(C(C(=O)N(C)CC2CC2C2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C29H36ClF3N4O3/c1-5-40-21-8-6-7-19(15-21)25(29(31,32)33)28(39)36(4)17-20-16-23(20)18-11-13-37(14-12-18)24-10-9-22(26(30)34-24)27(38)35(2)3/h6-10,15,18,20,23,25H,5,11-14,16-17H2,1-4H3
• InChIKey: MDPGZQNHBRFXQB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	5.49
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-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 142321428) is 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CCOc1cccc(C(C(=O)N(C)CC2CC2C2CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is MDPGZQNHBRFXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N4O3/c1-5-40-21-8-6-7-19(15-21)25(29(31,32)33)28(39)36(4)17-20-16-23(20)18-11-13-37(14-12-18)24-10-9-22(26(30)34-24)27(38)35(2)3/h6-10,15,18,20,23,25H,5,11-14,16-17H2,1-4H3.

What are the key properties of 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 581.08 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[2-[[[2-(3-ethoxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]methyl]cyclopropyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 142321428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).