2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C29H36ClF3N4O3 — CID 142321289

IUPAC2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(c3cccc(OC4CC4)c3)C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C29H36ClF3N4O3/c1-35(2)27(38)23-11-12-24(34-26(23)30)37-16-13-19(14-17-37)6-5-15-36(3)28(39)25(29(31,32)33)20-7-4-8-22(18-20)40-21-9-10-21/h4,7-8,11-12,18-19,21,25H,5-6,9-10,13-17H2,1-3H3
InChIKeyYFICQJOTUXJTFM-UHFFFAOYSA-N
MW581.08 g/mol
LogP5.78
Rot. Bonds10

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

2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 142321289) has the molecular formula C29H36ClF3N4O3 and a molecular weight of 581.08 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID142321289
Molecular FormulaC29H36ClF3N4O3
Molecular Weight581.08 g/mol
Exact Mass580.24
IUPAC Name2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(c3cccc(OC4CC4)c3)C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C29H36ClF3N4O3/c1-35(2)27(38)23-11-12-24(34-26(23)30)37-16-13-19(14-17-37)6-5-15-36(3)28(39)25(29(31,32)33)20-7-4-8-22(18-20)40-21-9-10-21/h4,7-8,11-12,18-19,21,25H,5-6,9-10,13-17H2,1-3H3
InChIKeyYFICQJOTUXJTFM-UHFFFAOYSA-N
XLogP5.78
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.08
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 142321289) is 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(c3cccc(OC4CC4)c3)C(F)(F)F)CC2)nc1Cl.
What is the InChIKey of 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is YFICQJOTUXJTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N4O3/c1-35(2)27(38)23-11-12-24(34-26(23)30)37-16-13-19(14-17-37)6-5-15-36(3)28(39)25(29(31,32)33)20-7-4-8-22(18-20)40-21-9-10-21/h4,7-8,11-12,18-19,21,25H,5-6,9-10,13-17H2,1-3H3.
What are the key properties of 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?
2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 581.08 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[3-[[2-(3-cyclopropyloxyphenyl)-3,3,3-trifluoropropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 142321289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).