tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

C25H24F3N3O5 — CID 118982307

IUPACtert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[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)c2cccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3
InChIInChI=1S/C25H24F3N3O5/c1-24(2,3)36-18(32)11-29-22(34)19-21(33)15-5-4-6-16-20(15)31(23(19)35)12-17(30-16)13-7-9-14(10-8-13)25(26,27)28/h4-10,17,30,33H,11-12H2,1-3H3,(H,29,34)
InChIKeyXQDIOYBMFSSONL-UHFFFAOYSA-N
MW503.48 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate

tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (PubChem CID 118982307) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
PubChem CID118982307
Molecular FormulaC25H24F3N3O5
Molecular Weight503.48 g/mol
Exact Mass503.17
IUPAC Nametert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[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)c2cccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3
InChIInChI=1S/C25H24F3N3O5/c1-24(2,3)36-18(32)11-29-22(34)19-21(33)15-5-4-6-16-20(15)31(23(19)35)12-17(30-16)13-7-9-14(10-8-13)25(26,27)28/h4-10,17,30,33H,11-12H2,1-3H3,(H,29,34)
InChIKeyXQDIOYBMFSSONL-UHFFFAOYSA-N
XLogP3.96
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[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-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate (CID 118982307) is tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[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-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[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)c2cccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)N3.
What is the InChIKey of tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
The InChIKey is XQDIOYBMFSSONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c1-24(2,3)36-18(32)11-29-22(34)19-21(33)15-5-4-6-16-20(15)31(23(19)35)12-17(30-16)13-7-9-14(10-8-13)25(26,27)28/h4-10,17,30,33H,11-12H2,1-3H3,(H,29,34).
What are the key properties of tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate?
tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate has a molecular weight of 503.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate is sourced from PubChem (CID 118982307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).