(2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate

C29H28F3N3O2 — CID 10164370

IUPAC(2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)Oc1ccccc1F
InChIInChI=1S/C29H28F3N3O2/c1-20-34-27(21-10-14-23(30)15-11-21)28(22-12-16-24(31)17-13-22)35(20)19-7-3-2-6-18-33-29(36)37-26-9-5-4-8-25(26)32/h4-5,8-17H,2-3,6-7,18-19H2,1H3,(H,33,36)
InChIKeyFROPPAHABGJTLA-UHFFFAOYSA-N
MW507.56 g/mol
LogP7.29
Rot. Bonds10

About (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate

(2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate (PubChem CID 10164370) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate
PubChem CID10164370
Molecular FormulaC29H28F3N3O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name(2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)Oc1ccccc1F
InChIInChI=1S/C29H28F3N3O2/c1-20-34-27(21-10-14-23(30)15-11-21)28(22-12-16-24(31)17-13-22)35(20)19-7-3-2-6-18-33-29(36)37-26-9-5-4-8-25(26)32/h4-5,8-17H,2-3,6-7,18-19H2,1H3,(H,33,36)
InChIKeyFROPPAHABGJTLA-UHFFFAOYSA-N
XLogP7.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 57.29
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-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate?
The IUPAC name of (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate (CID 10164370) is (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate.
What is the SMILES notation for (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate?
The canonical SMILES for (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate is Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate?
The InChIKey is FROPPAHABGJTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-20-34-27(21-10-14-23(30)15-11-21)28(22-12-16-24(31)17-13-22)35(20)19-7-3-2-6-18-33-29(36)37-26-9-5-4-8-25(26)32/h4-5,8-17H,2-3,6-7,18-19H2,1H3,(H,33,36).
What are the key properties of (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate?
(2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate has a molecular weight of 507.56 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate is sourced from PubChem (CID 10164370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).