methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate

C22H14ClF6N3O3 — CID 153431449

IUPACmethyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)c1ccc(C=CC2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cncc12
InChIInChI=1S/C22H14ClF6N3O3/c1-34-19(33)17-5-4-16(32-11-30-10-18(17)32)3-2-15-9-20(35-31-15,22(27,28)29)12-6-13(21(24,25)26)8-14(23)7-12/h2-8,10-11H,9H2,1H3
InChIKeyVLRVNHGHXLYBCY-UHFFFAOYSA-N
MW517.81 g/mol
LogP6.04
Rot. Bonds4

About methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate

methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate (PubChem CID 153431449) has the molecular formula C22H14ClF6N3O3 and a molecular weight of 517.81 g/mol. Its IUPAC name is methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate
PubChem CID153431449
Molecular FormulaC22H14ClF6N3O3
Molecular Weight517.81 g/mol
Exact Mass517.06
IUPAC Namemethyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)c1ccc(C=CC2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cncc12
InChIInChI=1S/C22H14ClF6N3O3/c1-34-19(33)17-5-4-16(32-11-30-10-18(17)32)3-2-15-9-20(35-31-15,22(27,28)29)12-6-13(21(24,25)26)8-14(23)7-12/h2-8,10-11H,9H2,1H3
InChIKeyVLRVNHGHXLYBCY-UHFFFAOYSA-N
XLogP6.04
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.81
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate?
The IUPAC name of methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate (CID 153431449) is methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate is COC(=O)c1ccc(C=CC2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cncc12.
What is the InChIKey of methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate?
The InChIKey is VLRVNHGHXLYBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF6N3O3/c1-34-19(33)17-5-4-16(32-11-30-10-18(17)32)3-2-15-9-20(35-31-15,22(27,28)29)12-6-13(21(24,25)26)8-14(23)7-12/h2-8,10-11H,9H2,1H3.
What are the key properties of methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate?
methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate has a molecular weight of 517.81 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]imidazo[1,5-a]pyridine-8-carboxylate is sourced from PubChem (CID 153431449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).