1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

C23H16F6N6O2 — CID 162652369

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c1
InChIInChI=1S/C23H16F6N6O2/c1-12-19(21(36)33-30-11-13-5-3-6-14(9-13)37-2)32-34-35(12)17-10-18(23(27,28)29)31-20-15(17)7-4-8-16(20)22(24,25)26/h3-11H,1-2H3,(H,33,36)/b30-11+
InChIKeyKPPFCFWIZIHALA-KNBZMSCYSA-N
MW522.41 g/mol
LogP4.93
Rot. Bonds5

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 162652369) has the molecular formula C23H16F6N6O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID162652369
Molecular FormulaC23H16F6N6O2
Molecular Weight522.41 g/mol
Exact Mass522.12
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c1
InChIInChI=1S/C23H16F6N6O2/c1-12-19(21(36)33-30-11-13-5-3-6-14(9-13)37-2)32-34-35(12)17-10-18(23(27,28)29)31-20-15(17)7-4-8-16(20)22(24,25)26/h3-11H,1-2H3,(H,33,36)/b30-11+
InChIKeyKPPFCFWIZIHALA-KNBZMSCYSA-N
XLogP4.93
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 162652369) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is COc1cccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)c1.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is KPPFCFWIZIHALA-KNBZMSCYSA-N. The full InChI is InChI=1S/C23H16F6N6O2/c1-12-19(21(36)33-30-11-13-5-3-6-14(9-13)37-2)32-34-35(12)17-10-18(23(27,28)29)31-20-15(17)7-4-8-16(20)22(24,25)26/h3-11H,1-2H3,(H,33,36)/b30-11+.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 522.41 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 162652369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).