5-[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-oxazol-3-one

C29H27F3N4O5 — CID 171420472

IUPAC5-[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-oxazol-3-one
SMILESO=c1cc(-c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc2)o[nH]1
InChIInChI=1S/C29H27F3N4O5/c30-29(31,32)39-23-4-2-1-3-21(23)27-22(28(41-35-27)16-5-6-16)15-38-20-11-18-8-9-19(12-20)36(18)25-10-7-17(14-33-25)24-13-26(37)34-40-24/h1-4,7,10,13-14,16,18-20H,5-6,8-9,11-12,15H2,(H,34,37)/t18-,19+,20?
InChIKeyCMNXAALLIGNTGC-YOFSQIOKSA-N
MW568.55 g/mol
LogP6.18
Rot. Bonds8

About 5-[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-oxazol-3-one

5-[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-oxazol-3-one (PubChem CID 171420472) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 5-[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-oxazol-3-one.

Molecular Properties

Compound Name5-[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-oxazol-3-one
PubChem CID171420472
Molecular FormulaC29H27F3N4O5
Molecular Weight568.55 g/mol
Exact Mass568.19
IUPAC Name5-[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-oxazol-3-one
SMILESO=c1cc(-c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc2)o[nH]1
InChIInChI=1S/C29H27F3N4O5/c30-29(31,32)39-23-4-2-1-3-21(23)27-22(28(41-35-27)16-5-6-16)15-38-20-11-18-8-9-19(12-20)36(18)25-10-7-17(14-33-25)24-13-26(37)34-40-24/h1-4,7,10,13-14,16,18-20H,5-6,8-9,11-12,15H2,(H,34,37)/t18-,19+,20?
InChIKeyCMNXAALLIGNTGC-YOFSQIOKSA-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-[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-oxazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[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-oxazol-3-one?
The IUPAC name of 5-[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-oxazol-3-one (CID 171420472) is 5-[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-oxazol-3-one.
What is the SMILES notation for 5-[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-oxazol-3-one?
The canonical SMILES for 5-[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-oxazol-3-one is O=c1cc(-c2ccc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc2)o[nH]1.
What is the InChIKey of 5-[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-oxazol-3-one?
The InChIKey is CMNXAALLIGNTGC-YOFSQIOKSA-N. The full InChI is InChI=1S/C29H27F3N4O5/c30-29(31,32)39-23-4-2-1-3-21(23)27-22(28(41-35-27)16-5-6-16)15-38-20-11-18-8-9-19(12-20)36(18)25-10-7-17(14-33-25)24-13-26(37)34-40-24/h1-4,7,10,13-14,16,18-20H,5-6,8-9,11-12,15H2,(H,34,37)/t18-,19+,20?.
What are the key properties of 5-[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-oxazol-3-one?
5-[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-oxazol-3-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-[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-oxazol-3-one is sourced from PubChem (CID 171420472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).