1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide

C19H20F3N4O+ — CID 123650103

IUPAC1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
SMILESN#CCC1CCCCC1[N+]1=C(Nc2ccc(C(F)(F)F)cc2)C(C(N)=O)=C1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)13-5-7-14(8-6-13)25-18-15(17(24)27)11-26(18)16-4-2-1-3-12(16)9-10-23/h5-8,11-12,16H,1-4,9H2,(H2,24,27)/p+1
InChIKeyOKVQNXMIUXUNJW-UHFFFAOYSA-O
MW377.39 g/mol
LogP3.38
Rot. Bonds4

About 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide

1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide (PubChem CID 123650103) has the molecular formula C19H20F3N4O+ and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
PubChem CID123650103
Molecular FormulaC19H20F3N4O+
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
SMILESN#CCC1CCCCC1[N+]1=C(Nc2ccc(C(F)(F)F)cc2)C(C(N)=O)=C1
InChIInChI=1S/C19H19F3N4O/c20-19(21,22)13-5-7-14(8-6-13)25-18-15(17(24)27)11-26(18)16-4-2-1-3-12(16)9-10-23/h5-8,11-12,16H,1-4,9H2,(H2,24,27)/p+1
InChIKeyOKVQNXMIUXUNJW-UHFFFAOYSA-O
XLogP3.38
TPSA81.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-oxo-N-[4-(trifluoromethyl)phenyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 4148329
8-methyl-4-oxo-N-(4-(trifluoromethyl)phenyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 4151353
4-[5-Methyl-4-(methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25125823
4-[4-(Methylamino)-6-oxo-2-[4-(trifluoromethyl)cyclohexyl]pyrimidin-1-yl]benzonitrile
CID 25126160
2,2-Difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123365815
1-[1-(Cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123813334
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
4-(heptan-3-ylamino)-5-methanimidoyl-2-[1-[4-(trifluoromethyl)phenyl]azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504753
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide (CID 123650103) is 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide is N#CCC1CCCCC1[N+]1=C(Nc2ccc(C(F)(F)F)cc2)C(C(N)=O)=C1.
What is the InChIKey of 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide?
The InChIKey is OKVQNXMIUXUNJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F3N4O/c20-19(21,22)13-5-7-14(8-6-13)25-18-15(17(24)27)11-26(18)16-4-2-1-3-12(16)9-10-23/h5-8,11-12,16H,1-4,9H2,(H2,24,27)/p+1.
What are the key properties of 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide?
1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide has a molecular weight of 377.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide is sourced from PubChem (CID 123650103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).