2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine

C27H33F4N — CID 88913474

IUPAC2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine
SMILESC=C/C(F)=C(CF)\C(F)=C/CC1CCC(C2CC=C(C3CCC(C=C)CC3)C=N2)C=C1F
InChIInChI=1S/C27H33F4N/c1-3-18-5-7-19(8-6-18)22-12-14-27(32-17-22)21-10-9-20(26(31)15-21)11-13-25(30)23(16-28)24(29)4-2/h3-4,12-13,15,17-21,27H,1-2,5-11,14,16H2/b24-23+,25-13+
InChIKeyFFWTTXUEWXMIQC-ZGSYIBEGSA-N
MW447.56 g/mol
LogP8.25
Rot. Bonds8

About 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine

2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine (PubChem CID 88913474) has the molecular formula C27H33F4N and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine
PubChem CID88913474
Molecular FormulaC27H33F4N
Molecular Weight447.56 g/mol
Exact Mass447.25
IUPAC Name2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine
SMILESC=C/C(F)=C(CF)\C(F)=C/CC1CCC(C2CC=C(C3CCC(C=C)CC3)C=N2)C=C1F
InChIInChI=1S/C27H33F4N/c1-3-18-5-7-19(8-6-18)22-12-14-27(32-17-22)21-10-9-20(26(31)15-21)11-13-25(30)23(16-28)24(29)4-2/h3-4,12-13,15,17-21,27H,1-2,5-11,14,16H2/b24-23+,25-13+
InChIKeyFFWTTXUEWXMIQC-ZGSYIBEGSA-N
XLogP8.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine?
The IUPAC name of 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine (CID 88913474) is 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine.
What is the SMILES notation for 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine?
The canonical SMILES for 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine is C=C/C(F)=C(CF)\C(F)=C/CC1CCC(C2CC=C(C3CCC(C=C)CC3)C=N2)C=C1F.
What is the InChIKey of 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine?
The InChIKey is FFWTTXUEWXMIQC-ZGSYIBEGSA-N. The full InChI is InChI=1S/C27H33F4N/c1-3-18-5-7-19(8-6-18)22-12-14-27(32-17-22)21-10-9-20(26(31)15-21)11-13-25(30)23(16-28)24(29)4-2/h3-4,12-13,15,17-21,27H,1-2,5-11,14,16H2/b24-23+,25-13+.
What are the key properties of 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine?
2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine has a molecular weight of 447.56 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,4E)-3,5-difluoro-4-(fluoromethyl)hepta-2,4,6-trienyl]-3-fluorocyclohex-2-en-1-yl]-5-(4-ethenylcyclohexyl)-2,3-dihydropyridine is sourced from PubChem (CID 88913474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).