3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one

C28H29F3N4O5 — CID 171902572

IUPAC3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(N3CCCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc2)NO1
InChIInChI=1S/C28H29F3N4O5/c29-28(30,31)38-23-6-2-1-5-21(23)24-22(25(39-33-24)17-7-8-17)16-37-20-4-3-14-35(15-13-20)19-11-9-18(10-12-19)26-32-27(36)40-34-26/h1-2,5-6,9-12,17,20,26,34H,3-4,7-8,13-16H2,(H,32,36)
InChIKeyVEONHDHYOFLTLR-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.94
Rot. Bonds8

About 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one

3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 171902572) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
PubChem CID171902572
Molecular FormulaC28H29F3N4O5
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Name3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one
SMILESO=C1NC(c2ccc(N3CCCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc2)NO1
InChIInChI=1S/C28H29F3N4O5/c29-28(30,31)38-23-6-2-1-5-21(23)24-22(25(39-33-24)17-7-8-17)16-37-20-4-3-14-35(15-13-20)19-11-9-18(10-12-19)26-32-27(36)40-34-26/h1-2,5-6,9-12,17,20,26,34H,3-4,7-8,13-16H2,(H,32,36)
InChIKeyVEONHDHYOFLTLR-UHFFFAOYSA-N
XLogP5.94
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-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 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one (CID 171902572) is 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one is O=C1NC(c2ccc(N3CCCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)cc2)NO1.
What is the InChIKey of 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is VEONHDHYOFLTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c29-28(30,31)38-23-6-2-1-5-21(23)24-22(25(39-33-24)17-7-8-17)16-37-20-4-3-14-35(15-13-20)19-11-9-18(10-12-19)26-32-27(36)40-34-26/h1-2,5-6,9-12,17,20,26,34H,3-4,7-8,13-16H2,(H,32,36).
What are the key properties of 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 558.56 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]azepan-1-yl]phenyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171902572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).