(2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate

C31H34FN3O2 — CID 10207150

IUPAC(2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate
SMILESCCC(CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)NC(=O)Oc1ccccc1F
InChIInChI=1S/C31H34FN3O2/c1-3-26(34-31(36)37-28-21-13-12-20-27(28)32)19-11-6-14-22-35-23(2)33-29(24-15-7-4-8-16-24)30(35)25-17-9-5-10-18-25/h4-5,7-10,12-13,15-18,20-21,26H,3,6,11,14,19,22H2,1-2H3,(H,34,36)
InChIKeyBDZLAFXHYNNBSK-UHFFFAOYSA-N
MW499.63 g/mol
LogP7.79
Rot. Bonds11

About (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate

(2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate (PubChem CID 10207150) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate
PubChem CID10207150
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name(2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate
SMILESCCC(CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)NC(=O)Oc1ccccc1F
InChIInChI=1S/C31H34FN3O2/c1-3-26(34-31(36)37-28-21-13-12-20-27(28)32)19-11-6-14-22-35-23(2)33-29(24-15-7-4-8-16-24)30(35)25-17-9-5-10-18-25/h4-5,7-10,12-13,15-18,20-21,26H,3,6,11,14,19,22H2,1-2H3,(H,34,36)
InChIKeyBDZLAFXHYNNBSK-UHFFFAOYSA-N
XLogP7.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 57.79
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-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate?
The IUPAC name of (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate (CID 10207150) is (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate.
What is the SMILES notation for (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate?
The canonical SMILES for (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate is CCC(CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1)NC(=O)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate?
The InChIKey is BDZLAFXHYNNBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-3-26(34-31(36)37-28-21-13-12-20-27(28)32)19-11-6-14-22-35-23(2)33-29(24-15-7-4-8-16-24)30(35)25-17-9-5-10-18-25/h4-5,7-10,12-13,15-18,20-21,26H,3,6,11,14,19,22H2,1-2H3,(H,34,36).
What are the key properties of (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate?
(2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate has a molecular weight of 499.63 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) N-[8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate is sourced from PubChem (CID 10207150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).