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

C26H33F2N5O3 — CID 154684019

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

1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea (PubChem CID 154684019) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea
• PubChem CID: 154684019
• Molecular Formula: C26H33F2N5O3
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: 1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea
• SMILES: CC(C)(CO)CNC(=O)N(CC12CCC(c3noc(C(C)(F)F)n3)(CC1)CC2)c1cccc(C#N)c1
• InChI: InChI=1S/C26H33F2N5O3/c1-23(2,17-34)15-30-22(35)33(19-6-4-5-18(13-19)14-29)16-25-7-10-26(11-8-25,12-9-25)20-31-21(36-32-20)24(3,27)28/h4-6,13,34H,7-12,15-17H2,1-3H3,(H,30,35)
• InChIKey: LZNCBDSBQDTSTA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 115.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea (CID 154684019) is 1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea.

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

The canonical SMILES for 1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea is CC(C)(CO)CNC(=O)N(CC12CCC(c3noc(C(C)(F)F)n3)(CC1)CC2)c1cccc(C#N)c1.

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

The InChIKey is LZNCBDSBQDTSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c1-23(2,17-34)15-30-22(35)33(19-6-4-5-18(13-19)14-29)16-25-7-10-26(11-8-25,12-9-25)20-31-21(36-32-20)24(3,27)28/h4-6,13,34H,7-12,15-17H2,1-3H3,(H,30,35).

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

1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea has a molecular weight of 501.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-1-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-(3-hydroxy-2,2-dimethylpropyl)urea is sourced from PubChem (CID 154684019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).