tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H25F5N4O3 — CID 155341288

IUPACtert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNC(=O)C(F)(F)F)C3
InChIInChI=1S/C19H25F5N4O3/c1-17(2,3)31-16(30)27-7-5-13-12(10-27)14-18(20,21)6-4-11(9-28(14)26-13)8-25-15(29)19(22,23)24/h11H,4-10H2,1-3H3,(H,25,29)
InChIKeyRPQOXTTWBOUJTN-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341288) has the molecular formula C19H25F5N4O3 and a molecular weight of 452.42 g/mol. Its IUPAC name is tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341288
Molecular FormulaC19H25F5N4O3
Molecular Weight452.42 g/mol
Exact Mass452.18
IUPAC Nametert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNC(=O)C(F)(F)F)C3
InChIInChI=1S/C19H25F5N4O3/c1-17(2,3)31-16(30)27-7-5-13-12(10-27)14-18(20,21)6-4-11(9-28(14)26-13)8-25-15(29)19(22,23)24/h11H,4-10H2,1-3H3,(H,25,29)
InChIKeyRPQOXTTWBOUJTN-UHFFFAOYSA-N
XLogP3.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Related Compounds

1-tert-Butoxycarbonyl-4-(2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-(2H)-indazol-3-yl)piperidine
CID 21912773
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
tert-butyl 1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604101
Tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 145434898
Tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 146625467
Tert-butyl 11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341272
Tert-butyl 14,14-difluoro-11-(fluoromethyl)-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341290
tert-butyl (11S)-14,14-difluoro-11-(fluoromethyl)-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341293
11-(Aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155341304
Tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341327
tert-butyl (5R)-14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341328
Tert-butyl 14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341355

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341288) is tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNC(=O)C(F)(F)F)C3.
What is the InChIKey of tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is RPQOXTTWBOUJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F5N4O3/c1-17(2,3)31-16(30)27-7-5-13-12(10-27)14-18(20,21)6-4-11(9-28(14)26-13)8-25-15(29)19(22,23)24/h11H,4-10H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 452.42 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).