dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C23H21F6N3O5 — CID 168633997

IUPACdimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2-n2nc(C(F)(F)F)c3c2CCCC3)COC1
InChIInChI=1S/C23H21F6N3O5/c1-35-20(33)14-10-37-11-31(18(14)21(34)36-2)17-9-12(22(24,25)26)7-8-16(17)32-15-6-4-3-5-13(15)19(30-32)23(27,28)29/h7-9H,3-6,10-11H2,1-2H3
InChIKeyBUCIMONSLZPICT-UHFFFAOYSA-N
MW533.43 g/mol
LogP4.18
Rot. Bonds4

About dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633997) has the molecular formula C23H21F6N3O5 and a molecular weight of 533.43 g/mol. Its IUPAC name is dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633997
Molecular FormulaC23H21F6N3O5
Molecular Weight533.43 g/mol
Exact Mass533.14
IUPAC Namedimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2-n2nc(C(F)(F)F)c3c2CCCC3)COC1
InChIInChI=1S/C23H21F6N3O5/c1-35-20(33)14-10-37-11-31(18(14)21(34)36-2)17-9-12(22(24,25)26)7-8-16(17)32-15-6-4-3-5-13(15)19(30-32)23(27,28)29/h7-9H,3-6,10-11H2,1-2H3
InChIKeyBUCIMONSLZPICT-UHFFFAOYSA-N
XLogP4.18
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632216
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
5-(trifluoromethyl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]aniline
CID 19627043
methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pyridine-2-carboxylate
CID 25015473
dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632177
dimethyl 3-(2,3-dihydro-1H-inden-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631901
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660
dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632836
dimethyl 3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635304
dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633036

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633997) is dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2-n2nc(C(F)(F)F)c3c2CCCC3)COC1.
What is the InChIKey of dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is BUCIMONSLZPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O5/c1-35-20(33)14-10-37-11-31(18(14)21(34)36-2)17-9-12(22(24,25)26)7-8-16(17)32-15-6-4-3-5-13(15)19(30-32)23(27,28)29/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 533.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).