1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea

C27H35BrF2N4O3 — CID 154683900

About 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea

1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea (PubChem CID 154683900) has the molecular formula C27H35BrF2N4O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea
• PubChem CID: 154683900
• Molecular Formula: C27H35BrF2N4O3
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.19
• IUPAC Name: 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea
• SMILES: CC1(O)CCC(NC(=O)N(CC23CCC(c4noc(C(C)(F)F)n4)(CC2)CC3)c2cccc(Br)c2)CC1
• InChI: InChI=1S/C27H35BrF2N4O3/c1-24(36)8-6-19(7-9-24)31-23(35)34(20-5-3-4-18(28)16-20)17-26-10-13-27(14-11-26,15-12-26)21-32-22(37-33-21)25(2,29)30/h3-5,16,19,36H,6-15,17H2,1-2H3,(H,31,35)
• InChIKey: FSYRLZOFALSERS-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 91.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea?

The IUPAC name of 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea (CID 154683900) is 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea.

What is the SMILES notation for 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea?

The canonical SMILES for 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea is CC1(O)CCC(NC(=O)N(CC23CCC(c4noc(C(C)(F)F)n4)(CC2)CC3)c2cccc(Br)c2)CC1.

What is the InChIKey of 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea?

The InChIKey is FSYRLZOFALSERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrF2N4O3/c1-24(36)8-6-19(7-9-24)31-23(35)34(20-5-3-4-18(28)16-20)17-26-10-13-27(14-11-26,15-12-26)21-32-22(37-33-21)25(2,29)30/h3-5,16,19,36H,6-15,17H2,1-2H3,(H,31,35).

What are the key properties of 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea?

1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea has a molecular weight of 581.50 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(4-hydroxy-4-methylcyclohexyl)urea is sourced from PubChem (CID 154683900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).