(1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate

C21H18F6N2O — CID 135062998

IUPAC(1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)CCC1
InChIInChI=1S/C21H18F6N2O/c1-13-6-5-9-18(14-7-3-2-4-8-14)29(13)28-19(30)15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h2-4,7-8,10-12,18H,5-6,9H2,1H3
InChIKeyBAVXHLNQHACDLU-UHFFFAOYSA-N
MW428.38 g/mol
LogP5.14
Rot. Bonds3

About (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate

(1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (PubChem CID 135062998) has the molecular formula C21H18F6N2O and a molecular weight of 428.38 g/mol. Its IUPAC name is (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
PubChem CID135062998
Molecular FormulaC21H18F6N2O
Molecular Weight428.38 g/mol
Exact Mass428.13
IUPAC Name(1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate
SMILESCC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)CCC1
InChIInChI=1S/C21H18F6N2O/c1-13-6-5-9-18(14-7-3-2-4-8-14)29(13)28-19(30)15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h2-4,7-8,10-12,18H,5-6,9H2,1H3
InChIKeyBAVXHLNQHACDLU-UHFFFAOYSA-N
XLogP5.14
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The IUPAC name of (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate (CID 135062998) is (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is CC1=[N+](/N=C(\[O-])c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccccc2)CCC1.
What is the InChIKey of (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
The InChIKey is BAVXHLNQHACDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O/c1-13-6-5-9-18(14-7-3-2-4-8-14)29(13)28-19(30)15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h2-4,7-8,10-12,18H,5-6,9H2,1H3.
What are the key properties of (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate?
(1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate has a molecular weight of 428.38 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(6-methyl-2-phenyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)-3,5-bis(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 135062998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).