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

C30H19F6N5O — CID 175436735

IUPAC3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
SMILESNC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C30H19F6N5O/c31-29(32,33)23-11-7-20(8-12-23)27-39-28(21-9-13-24(14-10-21)30(34,35)36)41(40-27)17-25(26(37)42)19-5-3-18(4-6-19)22-2-1-15-38-16-22/h1-17H,(H2,37,42)
InChIKeyGVQDKVYAMXGMBI-UHFFFAOYSA-N
MW579.50 g/mol
LogP7.20
Rot. Bonds6

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

3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide (PubChem CID 175436735) has the molecular formula C30H19F6N5O and a molecular weight of 579.50 g/mol. Its IUPAC name is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
PubChem CID175436735
Molecular FormulaC30H19F6N5O
Molecular Weight579.50 g/mol
Exact Mass579.15
IUPAC Name3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide
SMILESNC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C30H19F6N5O/c31-29(32,33)23-11-7-20(8-12-23)27-39-28(21-9-13-24(14-10-21)30(34,35)36)41(40-27)17-25(26(37)42)19-5-3-18(4-6-19)22-2-1-15-38-16-22/h1-17H,(H2,37,42)
InChIKeyGVQDKVYAMXGMBI-UHFFFAOYSA-N
XLogP7.20
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 57.20
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 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The IUPAC name of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide (CID 175436735) is 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide is NC(=O)C(=Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
The InChIKey is GVQDKVYAMXGMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F6N5O/c31-29(32,33)23-11-7-20(8-12-23)27-39-28(21-9-13-24(14-10-21)30(34,35)36)41(40-27)17-25(26(37)42)19-5-3-18(4-6-19)22-2-1-15-38-16-22/h1-17H,(H2,37,42).
What are the key properties of 3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide?
3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide has a molecular weight of 579.50 g/mol, XLogP of 7.20, 6 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-(4-pyridin-3-ylphenyl)prop-2-enamide is sourced from PubChem (CID 175436735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).