12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C20H19F3N4O3S — CID 122251769

IUPAC12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CC(Oc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)15-5-2-6-16(25-15)30-12-8-26(9-12)17(28)7-11-10-31-19-24-14-4-1-3-13(14)18(29)27(11)19/h2,5-6,11-12H,1,3-4,7-10H2
InChIKeyCFWLHLQUTQUTLM-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.47
Rot. Bonds4

About 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 122251769) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID122251769
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CC(Oc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)15-5-2-6-16(25-15)30-12-8-26(9-12)17(28)7-11-10-31-19-24-14-4-1-3-13(14)18(29)27(11)19/h2,5-6,11-12H,1,3-4,7-10H2
InChIKeyCFWLHLQUTQUTLM-UHFFFAOYSA-N
XLogP2.47
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one with MolForge

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Launch Full Analysis

Related Compounds

(12R)-12-[2-[(3S)-3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 99873275
2-thiophen-2-yl-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251883
2-thiophen-3-yl-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122252028
(4-methylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251806
(4-bromophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251830
N,N-diethyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122252087
3-(4-methoxyphenyl)-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122243164
2-naphthalen-2-yloxy-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251860
2-(2,4-dichlorophenoxy)-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251857
5-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]pyran-2-one
CID 122251923
(3-fluoro-4-methylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122252030
(4-phenoxyphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251942

Frequently Asked Questions

What is the IUPAC name of 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 122251769) is 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is O=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CC(Oc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is CFWLHLQUTQUTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)15-5-2-6-16(25-15)30-12-8-26(9-12)17(28)7-11-10-31-19-24-14-4-1-3-13(14)18(29)27(11)19/h2,5-6,11-12H,1,3-4,7-10H2.
What are the key properties of 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 452.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-oxo-2-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 122251769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).