4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

C29H29F3N2O — CID 58993578

IUPAC4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCCN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3
InChIKeyHNLCQMZJSHLFJU-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.81
Rot. Bonds7

About 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 58993578) has the molecular formula C29H29F3N2O and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID58993578
Molecular FormulaC29H29F3N2O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCCN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3
InChIKeyHNLCQMZJSHLFJU-UHFFFAOYSA-N
XLogP6.81
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 58993578) is 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is CCN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is HNLCQMZJSHLFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3.
What are the key properties of 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 478.56 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-ethyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 58993578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).