(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide

C24H14F7N5O — CID 175436737

IUPAC(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(F)nc1
InChIInChI=1S/C24H14F7N5O/c25-19-10-5-15(11-33-19)18(20(32)37)12-36-22(14-3-8-17(9-4-14)24(29,30)31)34-21(35-36)13-1-6-16(7-2-13)23(26,27)28/h1-12H,(H2,32,37)/b18-12+
InChIKeyKZQMKNVCDHMLMS-LDADJPATSA-N
MW521.40 g/mol
LogP5.67
Rot. Bonds5

About (E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide

(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide (PubChem CID 175436737) has the molecular formula C24H14F7N5O and a molecular weight of 521.40 g/mol. Its IUPAC name is (E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide
PubChem CID175436737
Molecular FormulaC24H14F7N5O
Molecular Weight521.40 g/mol
Exact Mass521.11
IUPAC Name(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(F)nc1
InChIInChI=1S/C24H14F7N5O/c25-19-10-5-15(11-33-19)18(20(32)37)12-36-22(14-3-8-17(9-4-14)24(29,30)31)34-21(35-36)13-1-6-16(7-2-13)23(26,27)28/h1-12H,(H2,32,37)/b18-12+
InChIKeyKZQMKNVCDHMLMS-LDADJPATSA-N
XLogP5.67
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide (CID 175436737) is (E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide is NC(=O)/C(=C/n1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(F)nc1.
What is the InChIKey of (E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide?
The InChIKey is KZQMKNVCDHMLMS-LDADJPATSA-N. The full InChI is InChI=1S/C24H14F7N5O/c25-19-10-5-15(11-33-19)18(20(32)37)12-36-22(14-3-8-17(9-4-14)24(29,30)31)34-21(35-36)13-1-6-16(7-2-13)23(26,27)28/h1-12H,(H2,32,37)/b18-12+.
What are the key properties of (E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide?
(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide has a molecular weight of 521.40 g/mol, XLogP of 5.67, 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[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 175436737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).