6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C28H29F3N2O — CID 69499516

IUPAC6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1(COCC2(c3ccccc3)CCNCC2)CC(c2ccccc2)=CC(C(F)(F)F)=C1C#N
InChIInChI=1S/C28H29F3N2O/c1-26(19-34-20-27(12-14-33-15-13-27)23-10-6-3-7-11-23)17-22(21-8-4-2-5-9-21)16-24(25(26)18-32)28(29,30)31/h2-11,16,33H,12-15,17,19-20H2,1H3
InChIKeyMPJJXMLCAHUFRO-UHFFFAOYSA-N
MW466.55 g/mol
LogP6.20
Rot. Bonds6

About 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 69499516) has the molecular formula C28H29F3N2O and a molecular weight of 466.55 g/mol. Its IUPAC name is 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID69499516
Molecular FormulaC28H29F3N2O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1(COCC2(c3ccccc3)CCNCC2)CC(c2ccccc2)=CC(C(F)(F)F)=C1C#N
InChIInChI=1S/C28H29F3N2O/c1-26(19-34-20-27(12-14-33-15-13-27)23-10-6-3-7-11-23)17-22(21-8-4-2-5-9-21)16-24(25(26)18-32)28(29,30)31/h2-11,16,33H,12-15,17,19-20H2,1H3
InChIKeyMPJJXMLCAHUFRO-UHFFFAOYSA-N
XLogP6.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 69499516) is 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is CC1(COCC2(c3ccccc3)CCNCC2)CC(c2ccccc2)=CC(C(F)(F)F)=C1C#N.
What is the InChIKey of 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is MPJJXMLCAHUFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O/c1-26(19-34-20-27(12-14-33-15-13-27)23-10-6-3-7-11-23)17-22(21-8-4-2-5-9-21)16-24(25(26)18-32)28(29,30)31/h2-11,16,33H,12-15,17,19-20H2,1H3.
What are the key properties of 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 466.55 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-phenyl-6-[(4-phenylpiperidin-4-yl)methoxymethyl]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 69499516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).