2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile

C30H21F3N2O — CID 18439036

IUPAC2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile
SMILESN#CCOc1ccc2cc(-c3ccc(-c4ccccc4)n3Cc3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C30H21F3N2O/c31-30(32,33)26-11-6-21(7-12-26)20-35-28(22-4-2-1-3-5-22)14-15-29(35)25-9-8-24-19-27(36-17-16-34)13-10-23(24)18-25/h1-15,18-19H,17,20H2
InChIKeyFRAHRFWTAQGVOV-UHFFFAOYSA-N
MW482.51 g/mol
LogP7.94
Rot. Bonds6

About 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile

2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile (PubChem CID 18439036) has the molecular formula C30H21F3N2O and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile
PubChem CID18439036
Molecular FormulaC30H21F3N2O
Molecular Weight482.51 g/mol
Exact Mass482.16
IUPAC Name2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile
SMILESN#CCOc1ccc2cc(-c3ccc(-c4ccccc4)n3Cc3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C30H21F3N2O/c31-30(32,33)26-11-6-21(7-12-26)20-35-28(22-4-2-1-3-5-22)14-15-29(35)25-9-8-24-19-27(36-17-16-34)13-10-23(24)18-25/h1-15,18-19H,17,20H2
InChIKeyFRAHRFWTAQGVOV-UHFFFAOYSA-N
XLogP7.94
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The IUPAC name of 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile (CID 18439036) is 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile is N#CCOc1ccc2cc(-c3ccc(-c4ccccc4)n3Cc3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile?
The InChIKey is FRAHRFWTAQGVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N2O/c31-30(32,33)26-11-6-21(7-12-26)20-35-28(22-4-2-1-3-5-22)14-15-29(35)25-9-8-24-19-27(36-17-16-34)13-10-23(24)18-25/h1-15,18-19H,17,20H2.
What are the key properties of 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile?
2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile has a molecular weight of 482.51 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 18439036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).