1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide

C27H18F6N6O2 — CID 162654249

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc2cc(/C=N/NC(=O)c3nnn(-c4cc(C(F)(F)F)nc5c(C(F)(F)F)cccc45)c3C)ccc2c1
InChIInChI=1S/C27H18F6N6O2/c1-14-23(25(40)37-34-13-15-6-7-17-11-18(41-2)9-8-16(17)10-15)36-38-39(14)21-12-22(27(31,32)33)35-24-19(21)4-3-5-20(24)26(28,29)30/h3-13H,1-2H3,(H,37,40)/b34-13+
InChIKeyFIULESWOWYMJCQ-RPUDKEGQSA-N
MW572.47 g/mol
LogP6.09
Rot. Bonds5

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 162654249) has the molecular formula C27H18F6N6O2 and a molecular weight of 572.47 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID162654249
Molecular FormulaC27H18F6N6O2
Molecular Weight572.47 g/mol
Exact Mass572.14
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc2cc(/C=N/NC(=O)c3nnn(-c4cc(C(F)(F)F)nc5c(C(F)(F)F)cccc45)c3C)ccc2c1
InChIInChI=1S/C27H18F6N6O2/c1-14-23(25(40)37-34-13-15-6-7-17-11-18(41-2)9-8-16(17)10-15)36-38-39(14)21-12-22(27(31,32)33)35-24-19(21)4-3-5-20(24)26(28,29)30/h3-13H,1-2H3,(H,37,40)/b34-13+
InChIKeyFIULESWOWYMJCQ-RPUDKEGQSA-N
XLogP6.09
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 56.09
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'}

Analyze 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 162654249) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide is COc1ccc2cc(/C=N/NC(=O)c3nnn(-c4cc(C(F)(F)F)nc5c(C(F)(F)F)cccc45)c3C)ccc2c1.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is FIULESWOWYMJCQ-RPUDKEGQSA-N. The full InChI is InChI=1S/C27H18F6N6O2/c1-14-23(25(40)37-34-13-15-6-7-17-11-18(41-2)9-8-16(17)10-15)36-38-39(14)21-12-22(27(31,32)33)35-24-19(21)4-3-5-20(24)26(28,29)30/h3-13H,1-2H3,(H,37,40)/b34-13+.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 572.47 g/mol, XLogP of 6.09, 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)-(6-methoxynaphthalen-2-yl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 162654249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).