(2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C28H20F6N4O — CID 87598606

IUPAC(2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCn1cnnc1-c1cccc(NC(=O)/C=C/C=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H20F6N4O/c1-38-17-35-37-26(38)20-4-2-5-23(16-20)36-25(39)7-3-6-24(18-8-12-21(13-9-18)27(29,30)31)19-10-14-22(15-11-19)28(32,33)34/h2-17H,1H3,(H,36,39)/b7-3+
InChIKeyUWWKWQLPGHQJGD-XVNBXDOJSA-N
MW542.48 g/mol
LogP7.15
Rot. Bonds6

About (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87598606) has the molecular formula C28H20F6N4O and a molecular weight of 542.48 g/mol. Its IUPAC name is (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID87598606
Molecular FormulaC28H20F6N4O
Molecular Weight542.48 g/mol
Exact Mass542.15
IUPAC Name(2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCn1cnnc1-c1cccc(NC(=O)/C=C/C=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H20F6N4O/c1-38-17-35-37-26(38)20-4-2-5-23(16-20)36-25(39)7-3-6-24(18-8-12-21(13-9-18)27(29,30)31)19-10-14-22(15-11-19)28(32,33)34/h2-17H,1H3,(H,36,39)/b7-3+
InChIKeyUWWKWQLPGHQJGD-XVNBXDOJSA-N
XLogP7.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87598606) is (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is Cn1cnnc1-c1cccc(NC(=O)/C=C/C=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is UWWKWQLPGHQJGD-XVNBXDOJSA-N. The full InChI is InChI=1S/C28H20F6N4O/c1-38-17-35-37-26(38)20-4-2-5-23(16-20)36-25(39)7-3-6-24(18-8-12-21(13-9-18)27(29,30)31)19-10-14-22(15-11-19)28(32,33)34/h2-17H,1H3,(H,36,39)/b7-3+.
What are the key properties of (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 542.48 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87598606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).