3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea

C35H42F2N4O — CID 11757792

IUPAC3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C35H42F2N4O/c1-2-3-4-6-15-24-41(35(42)38-31-23-22-29(36)26-30(31)37)25-16-7-5-14-21-32-39-33(27-17-10-8-11-18-27)34(40-32)28-19-12-9-13-20-28/h8-13,17-20,22-23,26H,2-7,14-16,21,24-25H2,1H3,(H,38,42)(H,39,40)
InChIKeyXWEJWZFEURMNJW-UHFFFAOYSA-N
MW572.74 g/mol
LogP9.63
Rot. Bonds16

About 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea

3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea (PubChem CID 11757792) has the molecular formula C35H42F2N4O and a molecular weight of 572.74 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea
PubChem CID11757792
Molecular FormulaC35H42F2N4O
Molecular Weight572.74 g/mol
Exact Mass572.33
IUPAC Name3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C35H42F2N4O/c1-2-3-4-6-15-24-41(35(42)38-31-23-22-29(36)26-30(31)37)25-16-7-5-14-21-32-39-33(27-17-10-8-11-18-27)34(40-32)28-19-12-9-13-20-28/h8-13,17-20,22-23,26H,2-7,14-16,21,24-25H2,1H3,(H,38,42)(H,39,40)
InChIKeyXWEJWZFEURMNJW-UHFFFAOYSA-N
XLogP9.63
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea (CID 11757792) is 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea is CCCCCCCN(CCCCCCc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea?
The InChIKey is XWEJWZFEURMNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4O/c1-2-3-4-6-15-24-41(35(42)38-31-23-22-29(36)26-30(31)37)25-16-7-5-14-21-32-39-33(27-17-10-8-11-18-27)34(40-32)28-19-12-9-13-20-28/h8-13,17-20,22-23,26H,2-7,14-16,21,24-25H2,1H3,(H,38,42)(H,39,40).
What are the key properties of 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea?
3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea has a molecular weight of 572.74 g/mol, XLogP of 9.63, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[6-(4,5-diphenyl-1H-imidazol-2-yl)hexyl]-1-heptylurea is sourced from PubChem (CID 11757792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).