4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine

C32H41F4N — CID 135295066

IUPAC4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine
SMILESCC1=C(C)C(/C(C)=C/C2=C(C)C(C3=CC(F)C(C)C=C3)=CCN2CC2(F)CCC(F)(F)CC2)=C(C)CC1
InChIInChI=1S/C32H41F4N/c1-20-7-8-22(3)30(24(20)5)23(4)17-29-25(6)27(26-10-9-21(2)28(33)18-26)11-16-37(29)19-31(34)12-14-32(35,36)15-13-31/h9-11,17-18,21,28H,7-8,12-16,19H2,1-6H3/b23-17+
InChIKeyFTMKEMLFQFIRSU-HAVVHWLPSA-N
MW515.68 g/mol
LogP9.28
Rot. Bonds5

About 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine

4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine (PubChem CID 135295066) has the molecular formula C32H41F4N and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine.

Molecular Properties

Compound Name4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine
PubChem CID135295066
Molecular FormulaC32H41F4N
Molecular Weight515.68 g/mol
Exact Mass515.32
IUPAC Name4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine
SMILESCC1=C(C)C(/C(C)=C/C2=C(C)C(C3=CC(F)C(C)C=C3)=CCN2CC2(F)CCC(F)(F)CC2)=C(C)CC1
InChIInChI=1S/C32H41F4N/c1-20-7-8-22(3)30(24(20)5)23(4)17-29-25(6)27(26-10-9-21(2)28(33)18-26)11-16-37(29)19-31(34)12-14-32(35,36)15-13-31/h9-11,17-18,21,28H,7-8,12-16,19H2,1-6H3/b23-17+
InChIKeyFTMKEMLFQFIRSU-HAVVHWLPSA-N
XLogP9.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine with MolForge

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Related Compounds

(2E)-1-[(4,4-difluorocyclohexyl)methyl]-4-(4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-[2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-3H-pyrrole
CID 135294803
(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine
CID 135294954
(6E)-6-[(E,2E)-3-ethyl-2-ethylidene-4-methylhex-3-enylidene]-1-[(4-fluoro-4-methylcyclohexyl)methyl]-4-methyl-5-methylidene-2H-pyridine
CID 135295121
N-ethyl-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-N-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 139670667
4-Cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine
CID 162587626
2-buta-1,3-dien-2-yl-N,3-dimethyl-N-(2-methylprop-2-enyl)cyclopenten-1-amine;ethane;ethylcyclohexane;3-(4-fluoroheptan-4-yl)-1,2-dimethylcyclohexa-1,3-diene
CID 153575410
N-(4-cyclohepta-1,6-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-[(2Z,4E,5E)-5-ethenyl-4-ethylideneocta-2,5,7-trienyl]-4-[(3Z,7R,8E)-5-methylidene-7-[6-methyl-5-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]trideca-1,3,8,12-tetraen-2-yl]cyclohexa-1,3-dien-1-amine
CID 169663289
N-[(Z)-6-cyclohexa-1,3-dien-1-yl-2-methylhept-4-en-2-yl]-3-ethenyl-N-[6-[(7S)-8-ethyl-7-[(Z)-prop-1-enyl]-6,7-dihydronaphthalen-1-yl]dec-1-en-3-yl]-2-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
CID 170002519

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine?
The IUPAC name of 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine (CID 135295066) is 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine.
What is the SMILES notation for 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine?
The canonical SMILES for 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine is CC1=C(C)C(/C(C)=C/C2=C(C)C(C3=CC(F)C(C)C=C3)=CCN2CC2(F)CCC(F)(F)CC2)=C(C)CC1.
What is the InChIKey of 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine?
The InChIKey is FTMKEMLFQFIRSU-HAVVHWLPSA-N. The full InChI is InChI=1S/C32H41F4N/c1-20-7-8-22(3)30(24(20)5)23(4)17-29-25(6)27(26-10-9-21(2)28(33)18-26)11-16-37(29)19-31(34)12-14-32(35,36)15-13-31/h9-11,17-18,21,28H,7-8,12-16,19H2,1-6H3/b23-17+.
What are the key properties of 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine?
4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine has a molecular weight of 515.68 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1-[(1,4,4-trifluorocyclohexyl)methyl]-6-[(E)-2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-1-enyl]-2H-pyridine is sourced from PubChem (CID 135295066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).