1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one

C16H20F3N3O3S — CID 167173912

IUPAC1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
SMILESCCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3S(=O)(=O)CC[C@H]2C1
InChIInChI=1S/C16H20F3N3O3S/c1-2-3-14(23)21-5-6-22-12(10-21)4-7-26(24,25)13-8-11(16(17,18)19)9-20-15(13)22/h8-9,12H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyNUDAXTZFGXZJDM-LBPRGKRZSA-N
MW391.42 g/mol
LogP2.10
Rot. Bonds2

About 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one

1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one (PubChem CID 167173912) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one.

Molecular Properties

Compound Name1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
PubChem CID167173912
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
SMILESCCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3S(=O)(=O)CC[C@H]2C1
InChIInChI=1S/C16H20F3N3O3S/c1-2-3-14(23)21-5-6-22-12(10-21)4-7-26(24,25)13-8-11(16(17,18)19)9-20-15(13)22/h8-9,12H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyNUDAXTZFGXZJDM-LBPRGKRZSA-N
XLogP2.10
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one with MolForge

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Related Compounds

1-[5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173429
(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
CID 167173521
16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one
CID 167173380
(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 167173525
tert-butyl 8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 175961776
1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one
CID 167173442
3-[(2S)-2-aminopropoxy]-1-[5,5-difluoro-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-8-yl]propan-1-one
CID 167173497
(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
CID 167173440
1-[(11R)-5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172787
(11R)-5-(trifluoromethyl)-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8,8-dioxide
CID 146399175
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
4-[[(2S)-1-[3-oxo-3-[(11S)-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170428633

Frequently Asked Questions

What is the IUPAC name of 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one?
The IUPAC name of 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one (CID 167173912) is 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one.
What is the SMILES notation for 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one?
The canonical SMILES for 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one is CCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3S(=O)(=O)CC[C@H]2C1.
What is the InChIKey of 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one?
The InChIKey is NUDAXTZFGXZJDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c1-2-3-14(23)21-5-6-22-12(10-21)4-7-26(24,25)13-8-11(16(17,18)19)9-20-15(13)22/h8-9,12H,2-7,10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one?
1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one has a molecular weight of 391.42 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one is sourced from PubChem (CID 167173912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).