1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea

C25H33BrF4N4O3 — CID 166977511

IUPAC1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea
SMILESCC1(OC(F)F)CCC(NC(=O)N(CCCCCc2noc(C(C)(C)F)n2)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C25H33BrF4N4O3/c1-24(2,30)21-32-20(33-37-21)7-5-4-6-14-34(17-8-9-19(27)18(26)15-17)23(35)31-16-10-12-25(3,13-11-16)36-22(28)29/h8-9,15-16,22H,4-7,10-14H2,1-3H3,(H,31,35)
InChIKeyAATLHQACFRSWQI-UHFFFAOYSA-N
MW593.46 g/mol
LogP7.05
Rot. Bonds11

About 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea

1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea (PubChem CID 166977511) has the molecular formula C25H33BrF4N4O3 and a molecular weight of 593.46 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea
PubChem CID166977511
Molecular FormulaC25H33BrF4N4O3
Molecular Weight593.46 g/mol
Exact Mass592.17
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea
SMILESCC1(OC(F)F)CCC(NC(=O)N(CCCCCc2noc(C(C)(C)F)n2)c2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C25H33BrF4N4O3/c1-24(2,30)21-32-20(33-37-21)7-5-4-6-14-34(17-8-9-19(27)18(26)15-17)23(35)31-16-10-12-25(3,13-11-16)36-22(28)29/h8-9,15-16,22H,4-7,10-14H2,1-3H3,(H,31,35)
InChIKeyAATLHQACFRSWQI-UHFFFAOYSA-N
XLogP7.05
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.46
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea (CID 166977511) is 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea is CC1(OC(F)F)CCC(NC(=O)N(CCCCCc2noc(C(C)(C)F)n2)c2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea?
The InChIKey is AATLHQACFRSWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrF4N4O3/c1-24(2,30)21-32-20(33-37-21)7-5-4-6-14-34(17-8-9-19(27)18(26)15-17)23(35)31-16-10-12-25(3,13-11-16)36-22(28)29/h8-9,15-16,22H,4-7,10-14H2,1-3H3,(H,31,35).
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea?
1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea has a molecular weight of 593.46 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-[4-(difluoromethoxy)-4-methylcyclohexyl]-1-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]pentyl]urea is sourced from PubChem (CID 166977511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).