1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide

C19H26ClF3N3O+ — CID 9272851

IUPAC1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H25ClF3N3O/c1-12-4-2-3-5-16(12)25-18(27)13-6-8-26(9-7-13)17-15(20)10-14(11-24-17)19(21,22)23/h10-13,16H,2-9H2,1H3,(H,25,27)/p+1/t12-,16+/m1/s1
InChIKeyQBVNLRFKRKLSGO-WBMJQRKESA-O
MW404.88 g/mol
LogP4.08
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide

1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide (PubChem CID 9272851) has the molecular formula C19H26ClF3N3O+ and a molecular weight of 404.88 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
PubChem CID9272851
Molecular FormulaC19H26ClF3N3O+
Molecular Weight404.88 g/mol
Exact Mass404.17
IUPAC Name1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H25ClF3N3O/c1-12-4-2-3-5-16(12)25-18(27)13-6-8-26(9-7-13)17-15(20)10-14(11-24-17)19(21,22)23/h10-13,16H,2-9H2,1H3,(H,25,27)/p+1/t12-,16+/m1/s1
InChIKeyQBVNLRFKRKLSGO-WBMJQRKESA-O
XLogP4.08
TPSA46.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272845
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 9224662
1-(4,6-dimethylpyrimidin-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 7435402
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160508
(2S)-1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]pyrrolidine-2-carboxylate
CID 11899341
1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 7436086
1-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 7436085
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9366623
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
CID 119453373
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
N-[(1S,2R)-2-methylcyclohexyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 25497341

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide (CID 9272851) is 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide is C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide?
The InChIKey is QBVNLRFKRKLSGO-WBMJQRKESA-O. The full InChI is InChI=1S/C19H25ClF3N3O/c1-12-4-2-3-5-16(12)25-18(27)13-6-8-26(9-7-13)17-15(20)10-14(11-24-17)19(21,22)23/h10-13,16H,2-9H2,1H3,(H,25,27)/p+1/t12-,16+/m1/s1.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide?
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide has a molecular weight of 404.88 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 9272851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).