5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C13H13F3N4O2 — CID 147411061

IUPAC5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC[C@H](C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O
InChIInChI=1S/C13H13F3N4O2/c1-3-6(2)19-5-7-10(12(19)22)17-9-4-8(13(14,15)16)18-20(9)11(7)21/h4,6,18H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyKAPDHKQQYNIHFA-LURJTMIESA-N
MW314.27 g/mol
LogP1.80
Rot. Bonds2

About 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 147411061) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID147411061
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC[C@H](C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O
InChIInChI=1S/C13H13F3N4O2/c1-3-6(2)19-5-7-10(12(19)22)17-9-4-8(13(14,15)16)18-20(9)11(7)21/h4,6,18H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyKAPDHKQQYNIHFA-LURJTMIESA-N
XLogP1.80
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione with MolForge

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Related Compounds

5-Butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 2813281
1,5,8,12-Tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 57134829
4-Propan-2-yl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one
CID 59225991
5-(2-Morpholin-4-ylethyl)-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 149088063
5-Propan-2-yl-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 150529227
5-[(2R)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 157887661
5-[(2S)-1-methoxypropan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 159412160
3-[(dimethylamino)methyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274576
4-Methyl-11-(trifluoromethyl)-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),10-trien-9-one
CID 143674493
N,2-dimethyl-7-oxo-N-(2,2,2-trifluoroethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 145934845
5-Butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 42798796
11-Tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 42798798

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 147411061) is 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC[C@H](C)N1Cc2c(nc3cc(C(F)(F)F)[nH]n3c2=O)C1=O.
What is the InChIKey of 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is KAPDHKQQYNIHFA-LURJTMIESA-N. The full InChI is InChI=1S/C13H13F3N4O2/c1-3-6(2)19-5-7-10(12(19)22)17-9-4-8(13(14,15)16)18-20(9)11(7)21/h4,6,18H,3,5H2,1-2H3/t6-/m0/s1.
What are the key properties of 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 314.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-butan-2-yl]-11-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 147411061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).