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

C32H36FN3O2 — CID 10301312

IUPAC(2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate
SMILESCc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(NC(=O)Oc1ccccc1F)C(C)C
InChIInChI=1S/C32H36FN3O2/c1-23(2)28(35-32(37)38-29-21-13-12-19-27(29)33)20-11-6-14-22-36-24(3)34-30(25-15-7-4-8-16-25)31(36)26-17-9-5-10-18-26/h4-5,7-10,12-13,15-19,21,23,28H,6,11,14,20,22H2,1-3H3,(H,35,37)
InChIKeyHMJCRVRGZFQOMD-UHFFFAOYSA-N
MW513.66 g/mol
LogP8.04
Rot. Bonds11

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

(2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate (PubChem CID 10301312) has the molecular formula C32H36FN3O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is (2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate
PubChem CID10301312
Molecular FormulaC32H36FN3O2
Molecular Weight513.66 g/mol
Exact Mass513.28
IUPAC Name(2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate
SMILESCc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(NC(=O)Oc1ccccc1F)C(C)C
InChIInChI=1S/C32H36FN3O2/c1-23(2)28(35-32(37)38-29-21-13-12-19-27(29)33)20-11-6-14-22-36-24(3)34-30(25-15-7-4-8-16-25)31(36)26-17-9-5-10-18-26/h4-5,7-10,12-13,15-19,21,23,28H,6,11,14,20,22H2,1-3H3,(H,35,37)
InChIKeyHMJCRVRGZFQOMD-UHFFFAOYSA-N
XLogP8.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 58.04
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-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate?
The IUPAC name of (2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate (CID 10301312) is (2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate.
What is the SMILES notation for (2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate?
The canonical SMILES for (2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate is Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCC(NC(=O)Oc1ccccc1F)C(C)C.
What is the InChIKey of (2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate?
The InChIKey is HMJCRVRGZFQOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O2/c1-23(2)28(35-32(37)38-29-21-13-12-19-27(29)33)20-11-6-14-22-36-24(3)34-30(25-15-7-4-8-16-25)31(36)26-17-9-5-10-18-26/h4-5,7-10,12-13,15-19,21,23,28H,6,11,14,20,22H2,1-3H3,(H,35,37).
What are the key properties of (2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate?
(2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate has a molecular weight of 513.66 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) N-[2-methyl-8-(2-methyl-4,5-diphenylimidazol-1-yl)octan-3-yl]carbamate is sourced from PubChem (CID 10301312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).