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

C27H24F4N2O — CID 58993471

IUPAC2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C27H24F4N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2
InChIKeyRERNQPGOCICOTR-UHFFFAOYSA-N
MW468.49 g/mol
LogP6.22
Rot. Bonds6

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

2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 58993471) has the molecular formula C27H24F4N2O and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID58993471
Molecular FormulaC27H24F4N2O
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Name2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C27H24F4N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2
InChIKeyRERNQPGOCICOTR-UHFFFAOYSA-N
XLogP6.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylpiperidine
CID 10364638
4-(3-tert-Butyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10499624
4-Phenyl-4-(2-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10548166
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-phenethyl-4-phenyl-piperidine
CID 10602065
4-Phenyl-4-(3-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10620143

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 58993471) is 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is RERNQPGOCICOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2.
What are the key properties of 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 468.49 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 58993471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).