1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile

C20H19F3N3O+ — CID 142264556

IUPAC1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile
SMILESC[C@@H]1CCC/C(=N\[NH+]2C(=O)C(C#N)=C(C(F)(F)F)C=C2c2ccccc2)C1
InChIInChI=1S/C20H18F3N3O/c1-13-6-5-9-15(10-13)25-26-18(14-7-3-2-4-8-14)11-17(20(21,22)23)16(12-24)19(26)27/h2-4,7-8,11,13H,5-6,9-10H2,1H3/p+1/b25-15+/t13-/m1/s1
InChIKeySXCDFHMRBSIALG-WRQVNDHVSA-O
MW374.39 g/mol
LogP3.40
Rot. Bonds2

About 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile

1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile (PubChem CID 142264556) has the molecular formula C20H19F3N3O+ and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile
PubChem CID142264556
Molecular FormulaC20H19F3N3O+
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile
SMILESC[C@@H]1CCC/C(=N\[NH+]2C(=O)C(C#N)=C(C(F)(F)F)C=C2c2ccccc2)C1
InChIInChI=1S/C20H18F3N3O/c1-13-6-5-9-15(10-13)25-26-18(14-7-3-2-4-8-14)11-17(20(21,22)23)16(12-24)19(26)27/h2-4,7-8,11,13H,5-6,9-10H2,1H3/p+1/b25-15+/t13-/m1/s1
InChIKeySXCDFHMRBSIALG-WRQVNDHVSA-O
XLogP3.40
TPSA57.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile?
The IUPAC name of 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile (CID 142264556) is 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile is C[C@@H]1CCC/C(=N\[NH+]2C(=O)C(C#N)=C(C(F)(F)F)C=C2c2ccccc2)C1.
What is the InChIKey of 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile?
The InChIKey is SXCDFHMRBSIALG-WRQVNDHVSA-O. The full InChI is InChI=1S/C20H18F3N3O/c1-13-6-5-9-15(10-13)25-26-18(14-7-3-2-4-8-14)11-17(20(21,22)23)16(12-24)19(26)27/h2-4,7-8,11,13H,5-6,9-10H2,1H3/p+1/b25-15+/t13-/m1/s1.
What are the key properties of 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile?
1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile has a molecular weight of 374.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(3R)-3-methylcyclohexylidene]amino]-2-oxo-6-phenyl-4-(trifluoromethyl)-1H-pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 142264556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).