ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate

C28H34F3N3O7 — CID 87346094

IUPACethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CCN(OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H34F3N3O7/c1-9-38-24(35)22-19(14-15-34(41-27(5,6)7)25(36)40-26(2,3)4)39-23(33-22)17-10-12-18(37-8)21-16(17)11-13-20(32-21)28(29,30)31/h10-13H,9,14-15H2,1-8H3
InChIKeyYJNMPRDLAKKFGY-UHFFFAOYSA-N
MW581.59 g/mol
LogP6.60
Rot. Bonds8

About ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate

ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 87346094) has the molecular formula C28H34F3N3O7 and a molecular weight of 581.59 g/mol. Its IUPAC name is ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate
PubChem CID87346094
Molecular FormulaC28H34F3N3O7
Molecular Weight581.59 g/mol
Exact Mass581.23
IUPAC Nameethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CCN(OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H34F3N3O7/c1-9-38-24(35)22-19(14-15-34(41-27(5,6)7)25(36)40-26(2,3)4)39-23(33-22)17-10-12-18(37-8)21-16(17)11-13-20(32-21)28(29,30)31/h10-13H,9,14-15H2,1-8H3
InChIKeyYJNMPRDLAKKFGY-UHFFFAOYSA-N
XLogP6.60
TPSA113.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate 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 ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate (CID 87346094) is ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CCN(OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is YJNMPRDLAKKFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O7/c1-9-38-24(35)22-19(14-15-34(41-27(5,6)7)25(36)40-26(2,3)4)39-23(33-22)17-10-12-18(37-8)21-16(17)11-13-20(32-21)28(29,30)31/h10-13H,9,14-15H2,1-8H3.
What are the key properties of ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate?
ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 581.59 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-5-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 87346094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).