3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one

C28H28F3N5O5 — CID 171902584

IUPAC3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc2)NO1
InChIInChI=1S/C28H28F3N5O5/c29-28(30,31)39-22-4-2-1-3-20(22)24-21(25(40-34-24)15-5-6-15)14-38-19-11-17-8-9-18(12-19)36(17)23-10-7-16(13-32-23)26-33-27(37)41-35-26/h1-4,7,10,13,15,17-19,26,35H,5-6,8-9,11-12,14H2,(H,33,37)/t17-,18+,19?,26?
InChIKeySJOWSQKECMNRLN-SJCABOPASA-N
MW571.56 g/mol
LogP5.47
Rot. Bonds8

About 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one

3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 171902584) has the molecular formula C28H28F3N5O5 and a molecular weight of 571.56 g/mol. Its IUPAC name is 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one
PubChem CID171902584
Molecular FormulaC28H28F3N5O5
Molecular Weight571.56 g/mol
Exact Mass571.20
IUPAC Name3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc2)NO1
InChIInChI=1S/C28H28F3N5O5/c29-28(30,31)39-22-4-2-1-3-20(22)24-21(25(40-34-24)15-5-6-15)14-38-19-11-17-8-9-18(12-19)36(17)23-10-7-16(13-32-23)26-33-27(37)41-35-26/h1-4,7,10,13,15,17-19,26,35H,5-6,8-9,11-12,14H2,(H,33,37)/t17-,18+,19?,26?
InChIKeySJOWSQKECMNRLN-SJCABOPASA-N
XLogP5.47
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one (CID 171902584) is 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one is O=C1NC(c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc2)NO1.
What is the InChIKey of 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is SJOWSQKECMNRLN-SJCABOPASA-N. The full InChI is InChI=1S/C28H28F3N5O5/c29-28(30,31)39-22-4-2-1-3-20(22)24-21(25(40-34-24)15-5-6-15)14-38-19-11-17-8-9-18(12-19)36(17)23-10-7-16(13-32-23)26-33-27(37)41-35-26/h1-4,7,10,13,15,17-19,26,35H,5-6,8-9,11-12,14H2,(H,33,37)/t17-,18+,19?,26?.
What are the key properties of 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?
3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 571.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171902584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).