5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one

C27H25F3N4O5 — CID 164566655

IUPAC5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2ccc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)nc2)o[nH]1
InChIInChI=1S/C27H25F3N4O5/c28-27(29,30)37-21-4-2-1-3-19(21)25-20(26(39-33-25)16-5-6-16)15-36-18-9-11-34(12-10-18)23-8-7-17(14-31-23)22-13-24(35)32-38-22/h1-4,7-8,13-14,16,18H,5-6,9-12,15H2,(H,32,35)
InChIKeyVVAUALOVFXRXNU-UHFFFAOYSA-N
MW542.51 g/mol
LogP5.65
Rot. Bonds8

About 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one

5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one (PubChem CID 164566655) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 g/mol. Its IUPAC name is 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one
PubChem CID164566655
Molecular FormulaC27H25F3N4O5
Molecular Weight542.51 g/mol
Exact Mass542.18
IUPAC Name5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one
SMILESO=c1cc(-c2ccc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)nc2)o[nH]1
InChIInChI=1S/C27H25F3N4O5/c28-27(29,30)37-21-4-2-1-3-19(21)25-20(26(39-33-25)16-5-6-16)15-36-18-9-11-34(12-10-18)23-8-7-17(14-31-23)22-13-24(35)32-38-22/h1-4,7-8,13-14,16,18H,5-6,9-12,15H2,(H,32,35)
InChIKeyVVAUALOVFXRXNU-UHFFFAOYSA-N
XLogP5.65
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one (CID 164566655) is 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one is O=c1cc(-c2ccc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)nc2)o[nH]1.
What is the InChIKey of 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one?
The InChIKey is VVAUALOVFXRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O5/c28-27(29,30)37-21-4-2-1-3-19(21)25-20(26(39-33-25)16-5-6-16)15-36-18-9-11-34(12-10-18)23-8-7-17(14-31-23)22-13-24(35)32-38-22/h1-4,7-8,13-14,16,18H,5-6,9-12,15H2,(H,32,35).
What are the key properties of 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one?
5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one has a molecular weight of 542.51 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-1,2-oxazol-3-one is sourced from PubChem (CID 164566655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).