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

C28H27F3N2O — CID 24785717

IUPAC4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
InChIKeyAGAVJQRYUXAJGE-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.42
Rot. Bonds6

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

4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 24785717) has the molecular formula C28H27F3N2O and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID24785717
Molecular FormulaC28H27F3N2O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
InChIKeyAGAVJQRYUXAJGE-UHFFFAOYSA-N
XLogP6.42
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-methyl-4-phenyl-piperidine
CID 10502796
3'-(((4-Phenylpiperidin-4-yl)methoxy)methyl)-5'-(trifluoromethyl)biphenyl-4-carbonitrile
CID 24785978
4-[3-[(4-Phenyl-1-propan-2-ylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 58993465
2,6-Difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 58993533
3'-(((1-Ethyl-4-phenylpiperidin-4-yl)methoxy)methyl)-5'-(trifluoromethyl)biphenyl-4-carbonitrile
CID 58993578
2,5-Difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 58993655
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-phenethyl-4-phenyl-piperidine
CID 10602065
1-Isopropyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10837611
4-Phenyl-4-(4-trifluoromethyl-benzyloxymethyl)-piperidine
CID 19960248
4-[[3-(4-Fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24782911
4-[[3-(4-Methylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24782913
4-[[3-(3-Methylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24782915

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 24785717) is 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is CN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is AGAVJQRYUXAJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3.
What are the key properties of 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 464.53 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 24785717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).