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

C27H25F3N2O — CID 24784955

IUPAC3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-6-4-5-20(13-22)17-31)18-33-19-26(9-11-32-12-10-26)24-7-2-1-3-8-24/h1-8,13-16,32H,9-12,18-19H2
InChIKeyIEHYCCXHMLINGC-UHFFFAOYSA-N
MW450.50 g/mol
LogP6.08
Rot. Bonds6

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

3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 24784955) has the molecular formula C27H25F3N2O and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID24784955
Molecular FormulaC27H25F3N2O
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-6-4-5-20(13-22)17-31)18-33-19-26(9-11-32-12-10-26)24-7-2-1-3-8-24/h1-8,13-16,32H,9-12,18-19H2
InChIKeyIEHYCCXHMLINGC-UHFFFAOYSA-N
XLogP6.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 24784955) is 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is IEHYCCXHMLINGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-6-4-5-20(13-22)17-31)18-33-19-26(9-11-32-12-10-26)24-7-2-1-3-8-24/h1-8,13-16,32H,9-12,18-19H2.
What are the key properties of 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 450.50 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 24784955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).