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

C24H14F7N5O — CID 175436898

IUPAC(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1ccncc1F
InChIInChI=1S/C24H14F7N5O/c25-19-11-33-10-9-13(19)16(20(32)37)12-36-22(15-6-2-4-8-18(15)24(29,30)31)34-21(35-36)14-5-1-3-7-17(14)23(26,27)28/h1-12H,(H2,32,37)/b16-12+
InChIKeyVMSPMFGAXSPCPC-FOWTUZBSSA-N
MW521.40 g/mol
LogP5.67
Rot. Bonds5

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

(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide (PubChem CID 175436898) has the molecular formula C24H14F7N5O and a molecular weight of 521.40 g/mol. Its IUPAC name is (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide
PubChem CID175436898
Molecular FormulaC24H14F7N5O
Molecular Weight521.40 g/mol
Exact Mass521.11
IUPAC Name(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide
SMILESNC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1ccncc1F
InChIInChI=1S/C24H14F7N5O/c25-19-11-33-10-9-13(19)16(20(32)37)12-36-22(15-6-2-4-8-18(15)24(29,30)31)34-21(35-36)14-5-1-3-7-17(14)23(26,27)28/h1-12H,(H2,32,37)/b16-12+
InChIKeyVMSPMFGAXSPCPC-FOWTUZBSSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoro-3-pyridinyl)prop-2-enamide
CID 175436855
3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide
CID 175436901
(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide
CID 175436818
(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-quinolin-3-ylprop-2-enamide
CID 175436798
(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide
CID 175436895
(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
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyrimidin-5-yl)prop-2-enamide
CID 175436732
2-methyl-4-[2-(trifluoromethyl)phenyl]-1,6-naphthyridine-3-carboxylic acid
CID 56636800
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(6-chloro-3-pyridinyl)prop-2-enamide
CID 175436762
3-(trifluoromethyl)pyridine-4-carboxylate
CID 26986367
4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
CID 115069883
1-(3-fluoro-4-pyridinyl)-2-methyl-2-phenylpropan-1-one
CID 104737833

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide (CID 175436898) is (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-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-(3-fluoro-4-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide is NC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1ccncc1F.
What is the InChIKey of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide?
The InChIKey is VMSPMFGAXSPCPC-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H14F7N5O/c25-19-11-33-10-9-13(19)16(20(32)37)12-36-22(15-6-2-4-8-18(15)24(29,30)31)34-21(35-36)14-5-1-3-7-17(14)23(26,27)28/h1-12H,(H2,32,37)/b16-12+.
What are the key properties of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide?
(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-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[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide is sourced from PubChem (CID 175436898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).