1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide

C12H14ClF3N3O+ — CID 6934206

IUPAC1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2[nH+]cc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C12H13ClF3N3O/c13-8-5-9(12(14,15)16)11(18-6-8)19-3-1-7(2-4-19)10(17)20/h5-7H,1-4H2,(H2,17,20)/p+1
InChIKeyJCKVGGYAGCVCDH-UHFFFAOYSA-O
MW308.71 g/mol
LogP1.87
Rot. Bonds2

About 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide

1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 6934206) has the molecular formula C12H14ClF3N3O+ and a molecular weight of 308.71 g/mol. Its IUPAC name is 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID6934206
Molecular FormulaC12H14ClF3N3O+
Molecular Weight308.71 g/mol
Exact Mass308.08
IUPAC Name1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2[nH+]cc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C12H13ClF3N3O/c13-8-5-9(12(14,15)16)11(18-6-8)19-3-1-7(2-4-19)10(17)20/h5-7H,1-4H2,(H2,17,20)/p+1
InChIKeyJCKVGGYAGCVCDH-UHFFFAOYSA-O
XLogP1.87
TPSA60.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 16787596
1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 117008210
(3R)-1-[4-cyano-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 96506055
1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 44824534
1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carboxamide
CID 79727259
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 9224662
1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 106769928
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093315
1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9272851
1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 608445
1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 119159271
(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxamide;sulfane
CID 161148090

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (CID 6934206) is 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2[nH+]cc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is JCKVGGYAGCVCDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13ClF3N3O/c13-8-5-9(12(14,15)16)11(18-6-8)19-3-1-7(2-4-19)10(17)20/h5-7H,1-4H2,(H2,17,20)/p+1.
What are the key properties of 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 308.71 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 6934206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).