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

C27H26F3N3O6 — CID 162658128

IUPAC4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIInChI=1S/C27H26F3N3O6/c28-27(29,30)38-22-4-2-1-3-20(22)23-21(24(39-32-23)16-5-6-16)15-37-19-11-13-33(14-12-19)26(36)31-18-9-7-17(8-10-18)25(34)35/h1-4,7-10,16,19H,5-6,11-15H2,(H,31,36)(H,34,35)
InChIKeyGCJSWRHLSCPERP-UHFFFAOYSA-N
MW545.51 g/mol
LogP6.03
Rot. Bonds8

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

4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid (PubChem CID 162658128) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid
PubChem CID162658128
Molecular FormulaC27H26F3N3O6
Molecular Weight545.51 g/mol
Exact Mass545.18
IUPAC Name4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIInChI=1S/C27H26F3N3O6/c28-27(29,30)38-22-4-2-1-3-20(22)23-21(24(39-32-23)16-5-6-16)15-37-19-11-13-33(14-12-19)26(36)31-18-9-7-17(8-10-18)25(34)35/h1-4,7-10,16,19H,5-6,11-15H2,(H,31,36)(H,34,35)
InChIKeyGCJSWRHLSCPERP-UHFFFAOYSA-N
XLogP6.03
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid (CID 162658128) is 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1.
What is the InChIKey of 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid?
The InChIKey is GCJSWRHLSCPERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c28-27(29,30)38-22-4-2-1-3-20(22)23-21(24(39-32-23)16-5-6-16)15-37-19-11-13-33(14-12-19)26(36)31-18-9-7-17(8-10-18)25(34)35/h1-4,7-10,16,19H,5-6,11-15H2,(H,31,36)(H,34,35).
What are the key properties of 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid?
4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid has a molecular weight of 545.51 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 162658128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).