4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine

C25H28F3N — CID 166656490

IUPAC4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine
SMILESC=C/C=C(C1=CC(C)=C(C)C(C)C=C1)\C(C)=C/C=C/C1=CCNC(C(F)(F)F)=C1
InChIInChI=1S/C25H28F3N/c1-6-8-23(22-12-11-17(2)20(5)19(4)15-22)18(3)9-7-10-21-13-14-29-24(16-21)25(26,27)28/h6-13,15-17,29H,1,14H2,2-5H3/b10-7+,18-9-,23-8+
InChIKeyVWPYMGULJHVBJD-RUPKPODFSA-N
MW399.50 g/mol
LogP7.05
Rot. Bonds5

About 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine

4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine (PubChem CID 166656490) has the molecular formula C25H28F3N and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine
PubChem CID166656490
Molecular FormulaC25H28F3N
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine
SMILESC=C/C=C(C1=CC(C)=C(C)C(C)C=C1)\C(C)=C/C=C/C1=CCNC(C(F)(F)F)=C1
InChIInChI=1S/C25H28F3N/c1-6-8-23(22-12-11-17(2)20(5)19(4)15-22)18(3)9-7-10-21-13-14-29-24(16-21)25(26,27)28/h6-13,15-17,29H,1,14H2,2-5H3/b10-7+,18-9-,23-8+
InChIKeyVWPYMGULJHVBJD-RUPKPODFSA-N
XLogP7.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine?
The IUPAC name of 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine (CID 166656490) is 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine.
What is the SMILES notation for 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine?
The canonical SMILES for 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine is C=C/C=C(C1=CC(C)=C(C)C(C)C=C1)\C(C)=C/C=C/C1=CCNC(C(F)(F)F)=C1.
What is the InChIKey of 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine?
The InChIKey is VWPYMGULJHVBJD-RUPKPODFSA-N. The full InChI is InChI=1S/C25H28F3N/c1-6-8-23(22-12-11-17(2)20(5)19(4)15-22)18(3)9-7-10-21-13-14-29-24(16-21)25(26,27)28/h6-13,15-17,29H,1,14H2,2-5H3/b10-7+,18-9-,23-8+.
What are the key properties of 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine?
4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine has a molecular weight of 399.50 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine is sourced from PubChem (CID 166656490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).