5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole

C35H33F3N2O — CID 23001267

IUPAC5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole
SMILESFC(F)(F)c1cccc(COCC2CCC3=C(C2)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)CN3)c1
InChIInChI=1S/C35H33F3N2O/c36-35(37,38)31-18-10-11-26(21-31)23-41-24-27-19-20-32-33(22-27)40(25-39-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-18,21,27,39H,19-20,22-25H2
InChIKeyHBQOUGNAYUIKNT-UHFFFAOYSA-N
MW554.66 g/mol
LogP8.09
Rot. Bonds8

About 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole

5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole (PubChem CID 23001267) has the molecular formula C35H33F3N2O and a molecular weight of 554.66 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole
PubChem CID23001267
Molecular FormulaC35H33F3N2O
Molecular Weight554.66 g/mol
Exact Mass554.25
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole
SMILESFC(F)(F)c1cccc(COCC2CCC3=C(C2)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)CN3)c1
InChIInChI=1S/C35H33F3N2O/c36-35(37,38)31-18-10-11-26(21-31)23-41-24-27-19-20-32-33(22-27)40(25-39-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-18,21,27,39H,19-20,22-25H2
InChIKeyHBQOUGNAYUIKNT-UHFFFAOYSA-N
XLogP8.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole (CID 23001267) is 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole is FC(F)(F)c1cccc(COCC2CCC3=C(C2)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)CN3)c1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole?
The InChIKey is HBQOUGNAYUIKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O/c36-35(37,38)31-18-10-11-26(21-31)23-41-24-27-19-20-32-33(22-27)40(25-39-32)34(28-12-4-1-5-13-28,29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-18,21,27,39H,19-20,22-25H2.
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole?
5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole has a molecular weight of 554.66 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-3-trityl-1,2,4,5,6,7-hexahydrobenzimidazole is sourced from PubChem (CID 23001267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).