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

C23H16F6N6O3 — CID 162669525

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-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)c1O
InChIInChI=1S/C23H16F6N6O3/c1-11-18(21(37)33-30-10-12-5-3-8-16(38-2)20(12)36)32-34-35(11)15-9-17(23(27,28)29)31-19-13(15)6-4-7-14(19)22(24,25)26/h3-10,36H,1-2H3,(H,33,37)/b30-10+
InChIKeyMSPNYMMLWLKCNC-WXMAUWIXSA-N
MW538.41 g/mol
LogP4.64
Rot. Bonds5

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

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 162669525) has the molecular formula C23H16F6N6O3 and a molecular weight of 538.41 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID162669525
Molecular FormulaC23H16F6N6O3
Molecular Weight538.41 g/mol
Exact Mass538.12
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-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)c1O
InChIInChI=1S/C23H16F6N6O3/c1-11-18(21(37)33-30-10-12-5-3-8-16(38-2)20(12)36)32-34-35(11)15-9-17(23(27,28)29)31-19-13(15)6-4-7-14(19)22(24,25)26/h3-10,36H,1-2H3,(H,33,37)/b30-10+
InChIKeyMSPNYMMLWLKCNC-WXMAUWIXSA-N
XLogP4.64
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 162669525) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-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)c1O.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is MSPNYMMLWLKCNC-WXMAUWIXSA-N. The full InChI is InChI=1S/C23H16F6N6O3/c1-11-18(21(37)33-30-10-12-5-3-8-16(38-2)20(12)36)32-34-35(11)15-9-17(23(27,28)29)31-19-13(15)6-4-7-14(19)22(24,25)26/h3-10,36H,1-2H3,(H,33,37)/b30-10+.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 538.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 162669525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).