3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one

C29H25Cl2F3N4O4 — CID 170222518

About 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 170222518) has the molecular formula C29H25Cl2F3N4O4 and a molecular weight of 621.44 g/mol. Its IUPAC name is 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 170222518
• Molecular Formula: C29H25Cl2F3N4O4
• Molecular Weight: 621.44 g/mol
• Exact Mass: 620.12
• IUPAC Name: 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc2C(F)(F)F)no1
• InChI: InChI=1S/C29H25Cl2F3N4O4/c30-22-2-1-3-23(31)24(22)25-20(26(41-36-25)14-4-5-14)13-40-18-10-15-6-7-16(11-18)38(15)17-8-9-19(21(12-17)29(32,33)34)27-35-28(39)42-37-27/h1-3,8-9,12,14-16,18H,4-7,10-11,13H2,(H,35,37,39)/t15-,16+,18?
• InChIKey: WUULBUUCPBTUJQ-BYICEURKSA-N
• XLogP: 7.60
• TPSA: 97.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.44
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 170222518) is 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc2C(F)(F)F)no1.

What is the InChIKey of 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is WUULBUUCPBTUJQ-BYICEURKSA-N. The full InChI is InChI=1S/C29H25Cl2F3N4O4/c30-22-2-1-3-23(31)24(22)25-20(26(41-36-25)14-4-5-14)13-40-18-10-15-6-7-16(11-18)38(15)17-8-9-19(21(12-17)29(32,33)34)27-35-28(39)42-37-27/h1-3,8-9,12,14-16,18H,4-7,10-11,13H2,(H,35,37,39)/t15-,16+,18?.

What are the key properties of 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 621.44 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 170222518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).