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

C19H20F3N4O3+ — CID 9270705

IUPACN-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCc1c(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N4O3/c1-12-15(3-2-4-16(12)26(28)29)24-18(27)13-7-9-25(10-8-13)17-6-5-14(11-23-17)19(20,21)22/h2-6,11,13H,7-10H2,1H3,(H,24,27)/p+1
InChIKeySXRXOAQCCFMKRK-UHFFFAOYSA-O
MW409.39 g/mol
LogP3.59
Rot. Bonds4

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

N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (PubChem CID 9270705) has the molecular formula C19H20F3N4O3+ and a molecular weight of 409.39 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
PubChem CID9270705
Molecular FormulaC19H20F3N4O3+
Molecular Weight409.39 g/mol
Exact Mass409.15
IUPAC NameN-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
SMILESCc1c(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N4O3/c1-12-15(3-2-4-16(12)26(28)29)24-18(27)13-7-9-25(10-8-13)17-6-5-14(11-23-17)19(20,21)22/h2-6,11,13H,7-10H2,1H3,(H,24,27)/p+1
InChIKeySXRXOAQCCFMKRK-UHFFFAOYSA-O
XLogP3.59
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9204233
N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9209608
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
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 17223933
N-piperidin-1-yl-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9271804
1-[(2-fluorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924798
N-[2-(methylcarbamoyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55407609
N-[4-(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9273449
1-[1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905069
N-(2,4-difluorophenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26681417
1-methyl-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42956829

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide (CID 9270705) is N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is Cc1c(NC(=O)C2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
The InChIKey is SXRXOAQCCFMKRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F3N4O3/c1-12-15(3-2-4-16(12)26(28)29)24-18(27)13-7-9-25(10-8-13)17-6-5-14(11-23-17)19(20,21)22/h2-6,11,13H,7-10H2,1H3,(H,24,27)/p+1.
What are the key properties of N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide?
N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 9270705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).