methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

C23H12F4N4O5S — CID 139497074

IUPACmethyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(C(=O)Oc2cc(C(F)(F)F)ccn2)cc1F
InChIInChI=1S/C23H12F4N4O5S/c1-35-21(33)18-17-16-14(5-7-29-19(16)37-18)31(22(34)30-17)13-3-2-10(8-12(13)24)20(32)36-15-9-11(4-6-28-15)23(25,26)27/h2-9H,1H3,(H,30,34)
InChIKeyUOKNZSPGQLRYJZ-UHFFFAOYSA-N
MW532.43 g/mol
LogP5.54
Rot. Bonds4

About methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (PubChem CID 139497074) has the molecular formula C23H12F4N4O5S and a molecular weight of 532.43 g/mol. Its IUPAC name is methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
PubChem CID139497074
Molecular FormulaC23H12F4N4O5S
Molecular Weight532.43 g/mol
Exact Mass532.05
IUPAC Namemethyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(C(=O)Oc2cc(C(F)(F)F)ccn2)cc1F
InChIInChI=1S/C23H12F4N4O5S/c1-35-21(33)18-17-16-14(5-7-29-19(16)37-18)31(22(34)30-17)13-3-2-10(8-12(13)24)20(32)36-15-9-11(4-6-28-15)23(25,26)27/h2-9H,1H3,(H,30,34)
InChIKeyUOKNZSPGQLRYJZ-UHFFFAOYSA-N
XLogP5.54
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The IUPAC name of methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (CID 139497074) is methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.
What is the SMILES notation for methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The canonical SMILES for methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is COC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(C(=O)Oc2cc(C(F)(F)F)ccn2)cc1F.
What is the InChIKey of methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The InChIKey is UOKNZSPGQLRYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F4N4O5S/c1-35-21(33)18-17-16-14(5-7-29-19(16)37-18)31(22(34)30-17)13-3-2-10(8-12(13)24)20(32)36-15-9-11(4-6-28-15)23(25,26)27/h2-9H,1H3,(H,30,34).
What are the key properties of methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate has a molecular weight of 532.43 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxycarbonyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is sourced from PubChem (CID 139497074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).