(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide

C28H17F6N5O — CID 175436798

IUPAC(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1cnc2ccccc2c1
InChIInChI=1S/C28H17F6N5O/c29-27(30,31)21-10-4-2-8-18(21)25-37-26(19-9-3-5-11-22(19)28(32,33)34)39(38-25)15-20(24(35)40)17-13-16-7-1-6-12-23(16)36-14-17/h1-15H,(H2,35,40)/b20-15+
InChIKeyIENCMQOVYDENJE-HMMYKYKNSA-N
MW553.47 g/mol
LogP6.68
Rot. Bonds5

About (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide

(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide (PubChem CID 175436798) has the molecular formula C28H17F6N5O and a molecular weight of 553.47 g/mol. Its IUPAC name is (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide
PubChem CID175436798
Molecular FormulaC28H17F6N5O
Molecular Weight553.47 g/mol
Exact Mass553.13
IUPAC Name(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1cnc2ccccc2c1
InChIInChI=1S/C28H17F6N5O/c29-27(30,31)21-10-4-2-8-18(21)25-37-26(19-9-3-5-11-22(19)28(32,33)34)39(38-25)15-20(24(35)40)17-13-16-7-1-6-12-23(16)36-14-17/h1-15H,(H2,35,40)/b20-15+
InChIKeyIENCMQOVYDENJE-HMMYKYKNSA-N
XLogP6.68
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide (CID 175436798) is (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide is NC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1cnc2ccccc2c1.
What is the InChIKey of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide?
The InChIKey is IENCMQOVYDENJE-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H17F6N5O/c29-27(30,31)21-10-4-2-8-18(21)25-37-26(19-9-3-5-11-22(19)28(32,33)34)39(38-25)15-20(24(35)40)17-13-16-7-1-6-12-23(16)36-14-17/h1-15H,(H2,35,40)/b20-15+.
What are the key properties of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide?
(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide has a molecular weight of 553.47 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide is sourced from PubChem (CID 175436798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).