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

C24H18F6N6O3 — CID 162650352

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)cc1OC
InChIInChI=1S/C24H18F6N6O3/c1-12-20(22(37)34-31-11-13-7-8-17(38-2)18(9-13)39-3)33-35-36(12)16-10-19(24(28,29)30)32-21-14(16)5-4-6-15(21)23(25,26)27/h4-11H,1-3H3,(H,34,37)/b31-11+
InChIKeyXIFBPXFHSDNNCQ-QFDQHJFZSA-N
MW552.44 g/mol
LogP4.94
Rot. Bonds6

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

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 162650352) has the molecular formula C24H18F6N6O3 and a molecular weight of 552.44 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID162650352
Molecular FormulaC24H18F6N6O3
Molecular Weight552.44 g/mol
Exact Mass552.13
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)cc1OC
InChIInChI=1S/C24H18F6N6O3/c1-12-20(22(37)34-31-11-13-7-8-17(38-2)18(9-13)39-3)33-35-36(12)16-10-19(24(28,29)30)32-21-14(16)5-4-6-15(21)23(25,26)27/h4-11H,1-3H3,(H,34,37)/b31-11+
InChIKeyXIFBPXFHSDNNCQ-QFDQHJFZSA-N
XLogP4.94
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 162650352) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2C)cc1OC.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is XIFBPXFHSDNNCQ-QFDQHJFZSA-N. The full InChI is InChI=1S/C24H18F6N6O3/c1-12-20(22(37)34-31-11-13-7-8-17(38-2)18(9-13)39-3)33-35-36(12)16-10-19(24(28,29)30)32-21-14(16)5-4-6-15(21)23(25,26)27/h4-11H,1-3H3,(H,34,37)/b31-11+.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 552.44 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 162650352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).