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

C16H20F3N3OS — CID 167173429

IUPAC1-[5-(trifluoromethyl)-8-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)cc3SCCC2C1
InChIInChI=1S/C16H20F3N3OS/c1-2-3-14(23)21-5-6-22-12(10-21)4-7-24-13-8-11(16(17,18)19)9-20-15(13)22/h8-9,12H,2-7,10H2,1H3
InChIKeyWDINQZTUXRHZCO-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.41
Rot. Bonds2

About 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

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 (PubChem CID 167173429) has the molecular formula C16H20F3N3OS and a molecular weight of 359.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
PubChem CID167173429
Molecular FormulaC16H20F3N3OS
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC Name1-[5-(trifluoromethyl)-8-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)cc3SCCC2C1
InChIInChI=1S/C16H20F3N3OS/c1-2-3-14(23)21-5-6-22-12(10-21)4-7-24-13-8-11(16(17,18)19)9-20-15(13)22/h8-9,12H,2-7,10H2,1H3
InChIKeyWDINQZTUXRHZCO-UHFFFAOYSA-N
XLogP3.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(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
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
(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
CID 167173440
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
5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167192451
tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate
CID 167192601
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-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3SCCC2C1.
What is the InChIKey of 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?
The InChIKey is WDINQZTUXRHZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3OS/c1-2-3-14(23)21-5-6-22-12(10-21)4-7-24-13-8-11(16(17,18)19)9-20-15(13)22/h8-9,12H,2-7,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 359.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167173429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).