tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C25H22BrF3N2O5S — CID 130297360

IUPACtert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(Br)cc3c2n(c1=O)C(c1ccc(C(F)(F)F)cc1)CS3
InChIInChI=1S/C25H22BrF3N2O5S/c1-24(2,3)36-18(32)10-30-22(34)19-21(33)15-8-14(26)9-17-20(15)31(23(19)35)16(11-37-17)12-4-6-13(7-5-12)25(27,28)29/h4-9,16,33H,10-11H2,1-3H3,(H,30,34)
InChIKeyWHVIEPVSNHAIOV-UHFFFAOYSA-N
MW599.43 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (PubChem CID 130297360) has the molecular formula C25H22BrF3N2O5S and a molecular weight of 599.43 g/mol. Its IUPAC name is tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
PubChem CID130297360
Molecular FormulaC25H22BrF3N2O5S
Molecular Weight599.43 g/mol
Exact Mass598.04
IUPAC Nametert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(Br)cc3c2n(c1=O)C(c1ccc(C(F)(F)F)cc1)CS3
InChIInChI=1S/C25H22BrF3N2O5S/c1-24(2,3)36-18(32)10-30-22(34)19-21(33)15-8-14(26)9-17-20(15)31(23(19)35)16(11-37-17)12-4-6-13(7-5-12)25(27,28)29/h4-9,16,33H,10-11H2,1-3H3,(H,30,34)
InChIKeyWHVIEPVSNHAIOV-UHFFFAOYSA-N
XLogP5.26
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 130297360) is tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(Br)cc3c2n(c1=O)C(c1ccc(C(F)(F)F)cc1)CS3.
What is the InChIKey of tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The InChIKey is WHVIEPVSNHAIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N2O5S/c1-24(2,3)36-18(32)10-30-22(34)19-21(33)15-8-14(26)9-17-20(15)31(23(19)35)16(11-37-17)12-4-6-13(7-5-12)25(27,28)29/h4-9,16,33H,10-11H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 599.43 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-bromo-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 130297360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).