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

C29H27F3N4O5 — CID 171420470

IUPAC5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)o1
InChIInChI=1S/C29H27F3N4O5/c30-29(31,32)40-24-4-2-1-3-22(24)25-23(26(41-35-25)16-5-6-16)15-38-21-13-19-11-12-20(14-21)36(19)18-9-7-17(8-10-18)27-33-34-28(37)39-27/h1-4,7-10,16,19-21H,5-6,11-15H2,(H,34,37)/t19-,20+,21?
InChIKeyDWHMYKVGOUDTOW-WCRBZPEASA-N
MW568.55 g/mol
LogP6.18
Rot. Bonds8

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

5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 171420470) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID171420470
Molecular FormulaC29H27F3N4O5
Molecular Weight568.55 g/mol
Exact Mass568.19
IUPAC Name5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)o1
InChIInChI=1S/C29H27F3N4O5/c30-29(31,32)40-24-4-2-1-3-22(24)25-23(26(41-35-25)16-5-6-16)15-38-21-13-19-11-12-20(14-21)36(19)18-9-7-17(8-10-18)27-33-34-28(37)39-27/h1-4,7-10,16,19-21H,5-6,11-15H2,(H,34,37)/t19-,20+,21?
InChIKeyDWHMYKVGOUDTOW-WCRBZPEASA-N
XLogP6.18
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one (CID 171420470) is 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)o1.
What is the InChIKey of 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is DWHMYKVGOUDTOW-WCRBZPEASA-N. The full InChI is InChI=1S/C29H27F3N4O5/c30-29(31,32)40-24-4-2-1-3-22(24)25-23(26(41-35-25)16-5-6-16)15-38-21-13-19-11-12-20(14-21)36(19)18-9-7-17(8-10-18)27-33-34-28(37)39-27/h1-4,7-10,16,19-21H,5-6,11-15H2,(H,34,37)/t19-,20+,21?.
What are the key properties of 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 568.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 171420470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).