(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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Related Compounds

Fenflumizole
CID 68917
Carbamic acid, N-[6-(2-methyl-4,5-diphenyl-1H-imidazol-1-yl)hexyl]-, 2-fluorophenyl ester
CID 9956414
2-fluorophenyl N-[7-(2-methyl-4,5-diphenyl-1H-imidazol-1-yl)heptan-2-yl]carbamate
CID 10117000
2,6-difluorophenyl N-{6-[4,5-bis(4-fluorophenyl)-2-methyl-1H-imidazol-1-yl]hexyl}carbamate
CID 10186528
phenyl N-[6-(2-methyl-4,5-diphenyl-1H-imidazol-1-yl)hexyl]carbamate
CID 10204450
2-fluorophenyl N-[8-(2-methyl-4,5-diphenyl-1H-imidazol-1-yl)octan-3-yl]carbamate
CID 10207150
[1-Isopropyl-6-(2-methyl-4,5-diphenyl-imidazol-1-yl)-hexyl]-carbamic acid 2-fluoro-phenyl ester
CID 10301312
2-fluorophenyl N-[6-(2-methyl-4,5-diphenyl-1H-imidazol-1-yl)-1-phenylhexyl]carbamate
CID 20586106
[5-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-heptyl-carbamic acid phenyl ester
CID 9985162
1-{2-Fluoro-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 10026147
N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 164618541
2-amino-1-[3-(4-fluoroanilino)-2-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 49857828

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).