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

C24H14ClF6N5O — CID 175436762

IUPAC3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C24H14ClF6N5O/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)
InChIKeyXYGDMOHWIUQJSR-UHFFFAOYSA-N
MW537.85 g/mol
LogP6.18
Rot. Bonds5

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

3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide (PubChem CID 175436762) has the molecular formula C24H14ClF6N5O and a molecular weight of 537.85 g/mol. Its IUPAC name is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide
PubChem CID175436762
Molecular FormulaC24H14ClF6N5O
Molecular Weight537.85 g/mol
Exact Mass537.08
IUPAC Name3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide
SMILESNC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C24H14ClF6N5O/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)
InChIKeyXYGDMOHWIUQJSR-UHFFFAOYSA-N
XLogP6.18
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.85
LogP ≤ 56.18
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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Related Compounds

(E)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)prop-2-enamide
CID 175436737
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
CID 175436732
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 175436831
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enenitrile
CID 175436877
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 175436790
(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 175471750
(Z)-2-(6-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
CID 130346756
(E)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(6-chloro-3-pyridinyl)boronic acid;(Z)-2-(6-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide
CID 160891108
N-(6-chloro-3-pyridinyl)-4-(trifluoromethyl)benzamide
CID 3719290
5-(6-chloro-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1472030
(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-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 175436818

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide?
The IUPAC name of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide (CID 175436762) is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide?
The canonical SMILES for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide is NC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1.
What is the InChIKey of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide?
The InChIKey is XYGDMOHWIUQJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF6N5O/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).
What are the key properties of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide?
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide has a molecular weight of 537.85 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 175436762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).