ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate

C29H30F3N3O6 — CID 162659550

IUPACethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIInChI=1S/C29H30F3N3O6/c1-2-38-27(36)19-9-11-20(12-10-19)33-28(37)35-15-13-21(14-16-35)39-17-23-25(34-41-26(23)18-7-8-18)22-5-3-4-6-24(22)40-29(30,31)32/h3-6,9-12,18,21H,2,7-8,13-17H2,1H3,(H,33,37)
InChIKeyWJAUWNQBSDZIMY-UHFFFAOYSA-N
MW573.57 g/mol
LogP6.51
Rot. Bonds9

About ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate

ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate (PubChem CID 162659550) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
PubChem CID162659550
Molecular FormulaC29H30F3N3O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Nameethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIInChI=1S/C29H30F3N3O6/c1-2-38-27(36)19-9-11-20(12-10-19)33-28(37)35-15-13-21(14-16-35)39-17-23-25(34-41-26(23)18-7-8-18)22-5-3-4-6-24(22)40-29(30,31)32/h3-6,9-12,18,21H,2,7-8,13-17H2,1H3,(H,33,37)
InChIKeyWJAUWNQBSDZIMY-UHFFFAOYSA-N
XLogP6.51
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate (CID 162659550) is ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is WJAUWNQBSDZIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-2-38-27(36)19-9-11-20(12-10-19)33-28(37)35-15-13-21(14-16-35)39-17-23-25(34-41-26(23)18-7-8-18)22-5-3-4-6-24(22)40-29(30,31)32/h3-6,9-12,18,21H,2,7-8,13-17H2,1H3,(H,33,37).
What are the key properties of ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 573.57 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 162659550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).