N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

C21H13ClF6N4O — CID 45029300

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF6N4O/c22-14-6-4-12(5-7-14)11-29-32-19(33)16-8-9-17(21(26,27)28)31-18(16)30-15-3-1-2-13(10-15)20(23,24)25/h1-11H,(H,30,31)(H,32,33)/b29-11+
InChIKeyYZYOKRIVDBHSFB-VPUKRXIYSA-N
MW486.80 g/mol
LogP6.28
Rot. Bonds5

About N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (PubChem CID 45029300) has the molecular formula C21H13ClF6N4O and a molecular weight of 486.80 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
PubChem CID45029300
Molecular FormulaC21H13ClF6N4O
Molecular Weight486.80 g/mol
Exact Mass486.07
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF6N4O/c22-14-6-4-12(5-7-14)11-29-32-19(33)16-8-9-17(21(26,27)28)31-18(16)30-15-3-1-2-13(10-15)20(23,24)25/h1-11H,(H,30,31)(H,32,33)/b29-11+
InChIKeyYZYOKRIVDBHSFB-VPUKRXIYSA-N
XLogP6.28
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (CID 45029300) is N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The InChIKey is YZYOKRIVDBHSFB-VPUKRXIYSA-N. The full InChI is InChI=1S/C21H13ClF6N4O/c22-14-6-4-12(5-7-14)11-29-32-19(33)16-8-9-17(21(26,27)28)31-18(16)30-15-3-1-2-13(10-15)20(23,24)25/h1-11H,(H,30,31)(H,32,33)/b29-11+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide has a molecular weight of 486.80 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 45029300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).