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

C20H21F3N3O2+ — CID 9209608

IUPACN-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1
InChIInChI=1S/C20H20F3N3O2/c1-13(27)15-3-2-4-17(11-15)25-19(28)14-7-9-26(10-8-14)18-6-5-16(12-24-18)20(21,22)23/h2-6,11-12,14H,7-10H2,1H3,(H,25,28)/p+1
InChIKeyOTULZQATMYYHLQ-UHFFFAOYSA-O
MW392.40 g/mol
LogP3.58
Rot. Bonds4

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

N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 9209608) has the molecular formula C20H21F3N3O2+ and a molecular weight of 392.40 g/mol. Its IUPAC name is N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID9209608
Molecular FormulaC20H21F3N3O2+
Molecular Weight392.40 g/mol
Exact Mass392.16
IUPAC NameN-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1
InChIInChI=1S/C20H20F3N3O2/c1-13(27)15-3-2-4-17(11-15)25-19(28)14-7-9-26(10-8-14)18-6-5-16(12-24-18)20(21,22)23/h2-6,11-12,14H,7-10H2,1H3,(H,25,28)/p+1
InChIKeyOTULZQATMYYHLQ-UHFFFAOYSA-O
XLogP3.58
TPSA63.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9039747
N-(4-ethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9208737
N-(3-chloro-2-methylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9204233
N-[4-(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9273449
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate
CID 9228267
N-(3-acetylphenyl)-1-propanoylpiperidine-4-carboxamide
CID 113007816
N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9192577
1-(6-methoxypyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 71702503
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea
CID 9187699

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (CID 9209608) is N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is CC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is OTULZQATMYYHLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20F3N3O2/c1-13(27)15-3-2-4-17(11-15)25-19(28)14-7-9-26(10-8-14)18-6-5-16(12-24-18)20(21,22)23/h2-6,11-12,14H,7-10H2,1H3,(H,25,28)/p+1.
What are the key properties of N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 392.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 9209608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).