3-[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]-1,2,4-oxadiazolidin-5-one

C29H29F3N4O5 — CID 171902574

IUPAC3-[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]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)NO1
InChIInChI=1S/C29H29F3N4O5/c30-29(31,32)39-24-4-2-1-3-22(24)25-23(26(40-34-25)16-5-6-16)15-38-21-13-19-11-12-20(14-21)36(19)18-9-7-17(8-10-18)27-33-28(37)41-35-27/h1-4,7-10,16,19-21,27,35H,5-6,11-15H2,(H,33,37)/t19-,20+,21?,27?
InChIKeyYSPDLABZBLCEMT-ABPGQXKISA-N
MW570.57 g/mol
LogP6.08
Rot. Bonds8

About 3-[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]-1,2,4-oxadiazolidin-5-one

3-[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]-1,2,4-oxadiazolidin-5-one (PubChem CID 171902574) has the molecular formula C29H29F3N4O5 and a molecular weight of 570.57 g/mol. Its IUPAC name is 3-[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]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[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]-1,2,4-oxadiazolidin-5-one
PubChem CID171902574
Molecular FormulaC29H29F3N4O5
Molecular Weight570.57 g/mol
Exact Mass570.21
IUPAC Name3-[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]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)NO1
InChIInChI=1S/C29H29F3N4O5/c30-29(31,32)39-24-4-2-1-3-22(24)25-23(26(40-34-25)16-5-6-16)15-38-21-13-19-11-12-20(14-21)36(19)18-9-7-17(8-10-18)27-33-28(37)41-35-27/h1-4,7-10,16,19-21,27,35H,5-6,11-15H2,(H,33,37)/t19-,20+,21?,27?
InChIKeyYSPDLABZBLCEMT-ABPGQXKISA-N
XLogP6.08
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[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]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[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]-1,2,4-oxadiazolidin-5-one (CID 171902574) is 3-[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]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[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]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[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]-1,2,4-oxadiazolidin-5-one is O=C1NC(c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc2)NO1.
What is the InChIKey of 3-[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]-1,2,4-oxadiazolidin-5-one?
The InChIKey is YSPDLABZBLCEMT-ABPGQXKISA-N. The full InChI is InChI=1S/C29H29F3N4O5/c30-29(31,32)39-24-4-2-1-3-22(24)25-23(26(40-34-25)16-5-6-16)15-38-21-13-19-11-12-20(14-21)36(19)18-9-7-17(8-10-18)27-33-28(37)41-35-27/h1-4,7-10,16,19-21,27,35H,5-6,11-15H2,(H,33,37)/t19-,20+,21?,27?.
What are the key properties of 3-[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]-1,2,4-oxadiazolidin-5-one?
3-[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]-1,2,4-oxadiazolidin-5-one has a molecular weight of 570.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171902574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).