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

C25H14F9N5O — CID 175436818

IUPAC(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
SMILESNC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C25H14F9N5O/c26-23(27,28)17-7-3-1-5-14(17)21-37-22(15-6-2-4-8-18(15)24(29,30)31)39(38-21)12-16(20(35)40)13-9-10-36-19(11-13)25(32,33)34/h1-12H,(H2,35,40)/b16-12+
InChIKeyAOAPYSZZIPZBRV-FOWTUZBSSA-N
MW571.40 g/mol
LogP6.55
Rot. Bonds5

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

(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (PubChem CID 175436818) has the molecular formula C25H14F9N5O and a molecular weight of 571.40 g/mol. Its IUPAC name is (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
PubChem CID175436818
Molecular FormulaC25H14F9N5O
Molecular Weight571.40 g/mol
Exact Mass571.11
IUPAC Name(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
SMILESNC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C25H14F9N5O/c26-23(27,28)17-7-3-1-5-14(17)21-37-22(15-6-2-4-8-18(15)24(29,30)31)39(38-21)12-16(20(35)40)13-9-10-36-19(11-13)25(32,33)34/h1-12H,(H2,35,40)/b16-12+
InChIKeyAOAPYSZZIPZBRV-FOWTUZBSSA-N
XLogP6.55
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.40
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide
CID 175436798
(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide
CID 175436855
(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide
CID 175436895
(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide
CID 175436898
3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
CID 175436901
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 175436831
3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 149169675
(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 175436826
(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 130346769
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
CID 175436732
4-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxamide
CID 166325517
(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide
CID 175436737

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide (CID 175436818) is (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is NC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
The InChIKey is AOAPYSZZIPZBRV-FOWTUZBSSA-N. The full InChI is InChI=1S/C25H14F9N5O/c26-23(27,28)17-7-3-1-5-14(17)21-37-22(15-6-2-4-8-18(15)24(29,30)31)39(38-21)12-16(20(35)40)13-9-10-36-19(11-13)25(32,33)34/h1-12H,(H2,35,40)/b16-12+.
What are the key properties of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide?
(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide has a molecular weight of 571.40 g/mol, XLogP of 6.55, 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-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 175436818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).