dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C20H17F3N2O5S — CID 168633695

IUPACdimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Sc3ccc(C(F)(F)F)cn3)cc2)COC1
InChIInChI=1S/C20H17F3N2O5S/c1-28-18(26)15-10-30-11-25(17(15)19(27)29-2)13-4-6-14(7-5-13)31-16-8-3-12(9-24-16)20(21,22)23/h3-9H,10-11H2,1-2H3
InChIKeyRMSBOZIUWZMMSO-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.65
Rot. Bonds5

About dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633695) has the molecular formula C20H17F3N2O5S and a molecular weight of 454.43 g/mol. Its IUPAC name is dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633695
Molecular FormulaC20H17F3N2O5S
Molecular Weight454.43 g/mol
Exact Mass454.08
IUPAC Namedimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Sc3ccc(C(F)(F)F)cn3)cc2)COC1
InChIInChI=1S/C20H17F3N2O5S/c1-28-18(26)15-10-30-11-25(17(15)19(27)29-2)13-4-6-14(7-5-13)31-16-8-3-12(9-24-16)20(21,22)23/h3-9H,10-11H2,1-2H3
InChIKeyRMSBOZIUWZMMSO-UHFFFAOYSA-N
XLogP3.65
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633456
dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636175
dimethyl 3-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632800
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635027
dimethyl 3-[4-(tetrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634459
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633695) is dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Sc3ccc(C(F)(F)F)cn3)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is RMSBOZIUWZMMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5S/c1-28-18(26)15-10-30-11-25(17(15)19(27)29-2)13-4-6-14(7-5-13)31-16-8-3-12(9-24-16)20(21,22)23/h3-9H,10-11H2,1-2H3.
What are the key properties of dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 454.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).