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

C20H23F3N3O+ — CID 9039747

IUPACN-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1C
InChIInChI=1S/C20H22F3N3O/c1-13-3-5-17(11-14(13)2)25-19(27)15-7-9-26(10-8-15)18-6-4-16(12-24-18)20(21,22)23/h3-6,11-12,15H,7-10H2,1-2H3,(H,25,27)/p+1
InChIKeyGOOGKOHISNIUOU-UHFFFAOYSA-O
MW378.42 g/mol
LogP3.99
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 9039747) has the molecular formula C20H23F3N3O+ and a molecular weight of 378.42 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID9039747
Molecular FormulaC20H23F3N3O+
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC NameN-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1C
InChIInChI=1S/C20H22F3N3O/c1-13-3-5-17(11-14(13)2)25-19(27)15-7-9-26(10-8-15)18-6-4-16(12-24-18)20(21,22)23/h3-6,11-12,15H,7-10H2,1-2H3,(H,25,27)/p+1
InChIKeyGOOGKOHISNIUOU-UHFFFAOYSA-O
XLogP3.99
TPSA46.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9209608
N-(4-ethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9208737
N-[4-(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9273449
N-(3-chloro-2-methylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9204233
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9270705
N-(3,4-dimethylphenyl)-1-methylpiperidine-4-carboxamide
CID 95968051
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 11537864
N-[(4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9192577
1-pentyl-3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]thiourea
CID 9187699
N-(3,4-dimethylphenyl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152605
N-(3,4-dimethylphenyl)-1-propanoylpiperidine-4-carboxamide
CID 113006432

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (CID 9039747) is N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is GOOGKOHISNIUOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22F3N3O/c1-13-3-5-17(11-14(13)2)25-19(27)15-7-9-26(10-8-15)18-6-4-16(12-24-18)20(21,22)23/h3-6,11-12,15H,7-10H2,1-2H3,(H,25,27)/p+1.
What are the key properties of N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 9039747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).