methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate

C20H13Cl2F3N2O3 — CID 86685516

IUPACmethyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C20H13Cl2F3N2O3/c1-29-18(28)14-4-5-17(27-6-2-3-16(14)27)15-10-19(30-26-15,20(23,24)25)11-7-12(21)9-13(22)8-11/h2-9H,10H2,1H3
InChIKeyOMZDABGAVPPFGM-UHFFFAOYSA-N
MW457.24 g/mol
LogP5.61
Rot. Bonds3

About methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate

methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate (PubChem CID 86685516) has the molecular formula C20H13Cl2F3N2O3 and a molecular weight of 457.24 g/mol. Its IUPAC name is methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate
PubChem CID86685516
Molecular FormulaC20H13Cl2F3N2O3
Molecular Weight457.24 g/mol
Exact Mass456.03
IUPAC Namemethyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C20H13Cl2F3N2O3/c1-29-18(28)14-4-5-17(27-6-2-3-16(14)27)15-10-19(30-26-15,20(23,24)25)11-7-12(21)9-13(22)8-11/h2-9H,10H2,1H3
InChIKeyOMZDABGAVPPFGM-UHFFFAOYSA-N
XLogP5.61
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.24
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate?
The IUPAC name of methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate (CID 86685516) is methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate.
What is the SMILES notation for methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate?
The canonical SMILES for methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate is COC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)n2cccc12.
What is the InChIKey of methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate?
The InChIKey is OMZDABGAVPPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O3/c1-29-18(28)14-4-5-17(27-6-2-3-16(14)27)15-10-19(30-26-15,20(23,24)25)11-7-12(21)9-13(22)8-11/h2-9H,10H2,1H3.
What are the key properties of methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate?
methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate has a molecular weight of 457.24 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate is sourced from PubChem (CID 86685516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).