2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile

C31H21F3N2O — CID 142094152

IUPAC2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
SMILESN#Cc1ccc(C(OCc2ccc(C(F)(F)F)cc2)c2cccnc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C31H21F3N2O/c32-31(33,34)26-14-10-21(11-15-26)20-37-30(25-7-4-16-36-19-25)23-12-13-24(18-35)29(17-23)28-9-3-6-22-5-1-2-8-27(22)28/h1-17,19,30H,20H2
InChIKeyFNJQMPVFSYHQPK-UHFFFAOYSA-N
MW494.52 g/mol
LogP8.10
Rot. Bonds6

About 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile

2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile (PubChem CID 142094152) has the molecular formula C31H21F3N2O and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
PubChem CID142094152
Molecular FormulaC31H21F3N2O
Molecular Weight494.52 g/mol
Exact Mass494.16
IUPAC Name2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
SMILESN#Cc1ccc(C(OCc2ccc(C(F)(F)F)cc2)c2cccnc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C31H21F3N2O/c32-31(33,34)26-14-10-21(11-15-26)20-37-30(25-7-4-16-36-19-25)23-12-13-24(18-35)29(17-23)28-9-3-6-22-5-1-2-8-27(22)28/h1-17,19,30H,20H2
InChIKeyFNJQMPVFSYHQPK-UHFFFAOYSA-N
XLogP8.10
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile?
The IUPAC name of 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile (CID 142094152) is 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile.
What is the SMILES notation for 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile?
The canonical SMILES for 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile is N#Cc1ccc(C(OCc2ccc(C(F)(F)F)cc2)c2cccnc2)cc1-c1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile?
The InChIKey is FNJQMPVFSYHQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N2O/c32-31(33,34)26-14-10-21(11-15-26)20-37-30(25-7-4-16-36-19-25)23-12-13-24(18-35)29(17-23)28-9-3-6-22-5-1-2-8-27(22)28/h1-17,19,30H,20H2.
What are the key properties of 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile?
2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile has a molecular weight of 494.52 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile is sourced from PubChem (CID 142094152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).