methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate

C19H12F9N3O3 — CID 87323444

IUPACmethyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1N
InChIInChI=1S/C19H12F9N3O3/c1-33-15(32)11-2-3-12(30-14(11)29)13-7-16(34-31-13,19(26,27)28)8-4-9(17(20,21)22)6-10(5-8)18(23,24)25/h2-6H,7H2,1H3,(H2,29,30)
InChIKeyCTDVCNOUAMAHHM-UHFFFAOYSA-N
MW501.31 g/mol
LogP5.07
Rot. Bonds3

About methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate

methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate (PubChem CID 87323444) has the molecular formula C19H12F9N3O3 and a molecular weight of 501.31 g/mol. Its IUPAC name is methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate
PubChem CID87323444
Molecular FormulaC19H12F9N3O3
Molecular Weight501.31 g/mol
Exact Mass501.07
IUPAC Namemethyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1N
InChIInChI=1S/C19H12F9N3O3/c1-33-15(32)11-2-3-12(30-14(11)29)13-7-16(34-31-13,19(26,27)28)8-4-9(17(20,21)22)6-10(5-8)18(23,24)25/h2-6H,7H2,1H3,(H2,29,30)
InChIKeyCTDVCNOUAMAHHM-UHFFFAOYSA-N
XLogP5.07
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate (CID 87323444) is methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate is COC(=O)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)nc1N.
What is the InChIKey of methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate?
The InChIKey is CTDVCNOUAMAHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F9N3O3/c1-33-15(32)11-2-3-12(30-14(11)29)13-7-16(34-31-13,19(26,27)28)8-4-9(17(20,21)22)6-10(5-8)18(23,24)25/h2-6H,7H2,1H3,(H2,29,30).
What are the key properties of methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate?
methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate has a molecular weight of 501.31 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 87323444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).