1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide

C21H30ClF3N4O2 — CID 17479017

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide
SMILESCC1CN(CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC(C)O1
InChIInChI=1S/C21H30ClF3N4O2/c1-14-12-28(13-15(2)31-14)7-3-6-26-20(30)16-4-8-29(9-5-16)19-18(22)10-17(11-27-19)21(23,24)25/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,26,30)
InChIKeyXDKHONBHZVDYDK-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.59
Rot. Bonds6

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide (PubChem CID 17479017) has the molecular formula C21H30ClF3N4O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide
PubChem CID17479017
Molecular FormulaC21H30ClF3N4O2
Molecular Weight462.94 g/mol
Exact Mass462.20
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide
SMILESCC1CN(CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC(C)O1
InChIInChI=1S/C21H30ClF3N4O2/c1-14-12-28(13-15(2)31-14)7-3-6-26-20(30)16-4-8-29(9-5-16)19-18(22)10-17(11-27-19)21(23,24)25/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,26,30)
InChIKeyXDKHONBHZVDYDK-UHFFFAOYSA-N
XLogP3.59
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]piperidine-4-carboxamide
CID 55877040
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 51153994
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272845
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-hydroxybenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 60571839
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-[(2-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 55974429
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 24680931
methyl 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 2775349
2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 120515805
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(furan-2-yl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 78868947
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376305
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 55747812

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide (CID 17479017) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide is CC1CN(CCCNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC(C)O1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide?
The InChIKey is XDKHONBHZVDYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClF3N4O2/c1-14-12-28(13-15(2)31-14)7-3-6-26-20(30)16-4-8-29(9-5-16)19-18(22)10-17(11-27-19)21(23,24)25/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,26,30).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 17479017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).