(2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate

C35H34FN3O2 — CID 20586106

IUPAC(2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate
SMILESCc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(NC(=O)Oc1ccccc1F)c1ccccc1
InChIInChI=1S/C35H34FN3O2/c1-26-37-33(28-18-8-3-9-19-28)34(29-20-10-4-11-21-29)39(26)25-15-5-12-23-31(27-16-6-2-7-17-27)38-35(40)41-32-24-14-13-22-30(32)36/h2-4,6-11,13-14,16-22,24,31H,5,12,15,23,25H2,1H3,(H,38,40)
InChIKeyLVGPJSBRMDHIRR-UHFFFAOYSA-N
MW547.67 g/mol
LogP8.75
Rot. Bonds11

About (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate

(2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate (PubChem CID 20586106) has the molecular formula C35H34FN3O2 and a molecular weight of 547.67 g/mol. Its IUPAC name is (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate
PubChem CID20586106
Molecular FormulaC35H34FN3O2
Molecular Weight547.67 g/mol
Exact Mass547.26
IUPAC Name(2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate
SMILESCc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(NC(=O)Oc1ccccc1F)c1ccccc1
InChIInChI=1S/C35H34FN3O2/c1-26-37-33(28-18-8-3-9-19-28)34(29-20-10-4-11-21-29)39(26)25-15-5-12-23-31(27-16-6-2-7-17-27)38-35(40)41-32-24-14-13-22-30(32)36/h2-4,6-11,13-14,16-22,24,31H,5,12,15,23,25H2,1H3,(H,38,40)
InChIKeyLVGPJSBRMDHIRR-UHFFFAOYSA-N
XLogP8.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate?
The IUPAC name of (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate (CID 20586106) is (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate.
What is the SMILES notation for (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate?
The canonical SMILES for (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate is Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(NC(=O)Oc1ccccc1F)c1ccccc1.
What is the InChIKey of (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate?
The InChIKey is LVGPJSBRMDHIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O2/c1-26-37-33(28-18-8-3-9-19-28)34(29-20-10-4-11-21-29)39(26)25-15-5-12-23-31(27-16-6-2-7-17-27)38-35(40)41-32-24-14-13-22-30(32)36/h2-4,6-11,13-14,16-22,24,31H,5,12,15,23,25H2,1H3,(H,38,40).
What are the key properties of (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate?
(2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate has a molecular weight of 547.67 g/mol, XLogP of 8.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) N-[6-(2-methyl-4,5-diphenylimidazol-1-yl)-1-phenylhexyl]carbamate is sourced from PubChem (CID 20586106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).