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

C28H27F3N2O — CID 58993670

IUPAC2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)ccc1C#N
InChIInChI=1S/C28H27F3N2O/c1-20-13-22(7-8-23(20)17-32)24-14-21(15-26(16-24)28(29,30)31)18-34-19-27(9-11-33-12-10-27)25-5-3-2-4-6-25/h2-8,13-16,33H,9-12,18-19H2,1H3
InChIKeyWLQSLLDHJGPWEI-UHFFFAOYSA-N
MW464.53 g/mol
LogP6.39
Rot. Bonds6

About 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 58993670) has the molecular formula C28H27F3N2O and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID58993670
Molecular FormulaC28H27F3N2O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)ccc1C#N
InChIInChI=1S/C28H27F3N2O/c1-20-13-22(7-8-23(20)17-32)24-14-21(15-26(16-24)28(29,30)31)18-34-19-27(9-11-33-12-10-27)25-5-3-2-4-6-25/h2-8,13-16,33H,9-12,18-19H2,1H3
InChIKeyWLQSLLDHJGPWEI-UHFFFAOYSA-N
XLogP6.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Desmethylcitalopram
CID 162180
Desmethylescitalopram
CID 11255350
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
3'-(((1-Methyl-4-phenylpiperidin-4-yl)methoxy)methyl)-5'-(trifluoromethyl)biphenyl-4-carbonitrile
CID 24785717
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-tert-Butyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10499624
4-Phenyl-4-(2-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10548166
4-Phenyl-4-(3-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10620143

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 58993670) is 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is WLQSLLDHJGPWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O/c1-20-13-22(7-8-23(20)17-32)24-14-21(15-26(16-24)28(29,30)31)18-34-19-27(9-11-33-12-10-27)25-5-3-2-4-6-25/h2-8,13-16,33H,9-12,18-19H2,1H3.
What are the key properties of 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 464.53 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 58993670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).