2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C25H23F3N4O — CID 144801690

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C/C=C(\C=C/C)c1nc(C(F)(F)F)c(C(=O)N2CCN(c3ccccc3)CC2)cc1C#N
InChIInChI=1S/C25H23F3N4O/c1-3-8-18(9-4-2)22-19(17-29)16-21(23(30-22)25(26,27)28)24(33)32-14-12-31(13-15-32)20-10-6-5-7-11-20/h3-11,16H,1,12-15H2,2H3/b9-4-,18-8+
InChIKeyHGXZFILRZOVTIG-ZFHQFQHJSA-N
MW452.48 g/mol
LogP5.08
Rot. Bonds5

About 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 144801690) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID144801690
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C/C=C(\C=C/C)c1nc(C(F)(F)F)c(C(=O)N2CCN(c3ccccc3)CC2)cc1C#N
InChIInChI=1S/C25H23F3N4O/c1-3-8-18(9-4-2)22-19(17-29)16-21(23(30-22)25(26,27)28)24(33)32-14-12-31(13-15-32)20-10-6-5-7-11-20/h3-11,16H,1,12-15H2,2H3/b9-4-,18-8+
InChIKeyHGXZFILRZOVTIG-ZFHQFQHJSA-N
XLogP5.08
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 144801690) is 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile is C=C/C=C(\C=C/C)c1nc(C(F)(F)F)c(C(=O)N2CCN(c3ccccc3)CC2)cc1C#N.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HGXZFILRZOVTIG-ZFHQFQHJSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-3-8-18(9-4-2)22-19(17-29)16-21(23(30-22)25(26,27)28)24(33)32-14-12-31(13-15-32)20-10-6-5-7-11-20/h3-11,16H,1,12-15H2,2H3/b9-4-,18-8+.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 452.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 144801690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).