N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide

C19H20F4N3O+ — CID 9192577

IUPACN-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H19F4N3O/c20-16-4-1-13(2-5-16)11-25-18(27)14-7-9-26(10-8-14)17-6-3-15(12-24-17)19(21,22)23/h1-6,12,14H,7-11H2,(H,25,27)/p+1
InChIKeyJSLMSZSSULSKAF-UHFFFAOYSA-O
MW382.38 g/mol
LogP3.19
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 9192577) has the molecular formula C19H20F4N3O+ and a molecular weight of 382.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID9192577
Molecular FormulaC19H20F4N3O+
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC NameN-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
InChIInChI=1S/C19H19F4N3O/c20-16-4-1-13(2-5-16)11-25-18(27)14-7-9-26(10-8-14)17-6-3-15(12-24-17)19(21,22)23/h1-6,12,14H,7-11H2,(H,25,27)/p+1
InChIKeyJSLMSZSSULSKAF-UHFFFAOYSA-O
XLogP3.19
TPSA46.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9035725
N-(4-ethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9208737
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 43814859
N-[(4-fluorophenyl)methyl]-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-4-carboxamide
CID 55839186
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
1-pyrazin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38793437
1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea
CID 9187699
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 163684755
(3R)-N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95826652

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (CID 9192577) is N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is O=C(NCc1ccc(F)cc1)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is JSLMSZSSULSKAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F4N3O/c20-16-4-1-13(2-5-16)11-25-18(27)14-7-9-26(10-8-14)17-6-3-15(12-24-17)19(21,22)23/h1-6,12,14H,7-11H2,(H,25,27)/p+1.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 382.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 9192577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).