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

C27H23F5N2O — CID 58993655

IUPAC2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C27H23F5N2O/c28-24-14-23(25(29)13-20(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
InChIKeyLAYIEUXASKSEGX-UHFFFAOYSA-N
MW486.48 g/mol
LogP6.36
Rot. Bonds6

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

2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 58993655) has the molecular formula C27H23F5N2O and a molecular weight of 486.48 g/mol. Its IUPAC name is 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID58993655
Molecular FormulaC27H23F5N2O
Molecular Weight486.48 g/mol
Exact Mass486.17
IUPAC Name2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C27H23F5N2O/c28-24-14-23(25(29)13-20(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
InChIKeyLAYIEUXASKSEGX-UHFFFAOYSA-N
XLogP6.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 56.36
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
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
4-Phenyl-4-(4-trifluoromethyl-benzyloxymethyl)-piperidine
CID 19960248

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 58993655) is 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(F)c(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is LAYIEUXASKSEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O/c28-24-14-23(25(29)13-20(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2.
What are the key properties of 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?
2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 486.48 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 58993655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).