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

C35H30ClF3N2O — CID 23001243

IUPAC5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
SMILESFC(F)(F)c1cccc(COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)c1Cl
InChIInChI=1S/C35H30ClF3N2O/c36-33-26(11-10-18-30(33)35(37,38)39)23-42-22-25-19-20-32-31(21-25)40-24-41(32)34(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-18,24-25H,19-23H2
InChIKeyNQIOQTKARRTWHB-UHFFFAOYSA-N
MW587.09 g/mol
LogP8.72
Rot. Bonds8

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

5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 23001243) has the molecular formula C35H30ClF3N2O and a molecular weight of 587.09 g/mol. Its IUPAC name is 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
PubChem CID23001243
Molecular FormulaC35H30ClF3N2O
Molecular Weight587.09 g/mol
Exact Mass586.20
IUPAC Name5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole
SMILESFC(F)(F)c1cccc(COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)c1Cl
InChIInChI=1S/C35H30ClF3N2O/c36-33-26(11-10-18-30(33)35(37,38)39)23-42-22-25-19-20-32-31(21-25)40-24-41(32)34(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-18,24-25H,19-23H2
InChIKeyNQIOQTKARRTWHB-UHFFFAOYSA-N
XLogP8.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.09
LogP ≤ 58.72
H-Bond Donors ≤ 50
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-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole (CID 23001243) is 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole is FC(F)(F)c1cccc(COCC2CCc3c(ncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)c1Cl.
What is the InChIKey of 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is NQIOQTKARRTWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClF3N2O/c36-33-26(11-10-18-30(33)35(37,38)39)23-42-22-25-19-20-32-31(21-25)40-24-41(32)34(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-18,24-25H,19-23H2.
What are the key properties of 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole?
5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 587.09 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxymethyl]-1-trityl-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 23001243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).