3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one

C17H22F3N5O3 — CID 167172943

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one
SMILESO=C(C(O)COC[C@@H]1CCN1)N1CCN2c3ncc(C(F)(F)F)cc3NC2C1
InChIInChI=1S/C17H22F3N5O3/c18-17(19,20)10-5-12-15(22-6-10)25-4-3-24(7-14(25)23-12)16(27)13(26)9-28-8-11-1-2-21-11/h5-6,11,13-14,21,23,26H,1-4,7-9H2/t11-,13?,14?/m0/s1
InChIKeyVSMLPVDQYDZYQV-XGNXJENSSA-N
MW401.39 g/mol
LogP0.24
Rot. Bonds5

About 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one

3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 167172943) has the molecular formula C17H22F3N5O3 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID167172943
Molecular FormulaC17H22F3N5O3
Molecular Weight401.39 g/mol
Exact Mass401.17
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one
SMILESO=C(C(O)COC[C@@H]1CCN1)N1CCN2c3ncc(C(F)(F)F)cc3NC2C1
InChIInChI=1S/C17H22F3N5O3/c18-17(19,20)10-5-12-15(22-6-10)25-4-3-24(7-14(25)23-12)16(27)13(26)9-28-8-11-1-2-21-11/h5-6,11,13-14,21,23,26H,1-4,7-9H2/t11-,13?,14?/m0/s1
InChIKeyVSMLPVDQYDZYQV-XGNXJENSSA-N
XLogP0.24
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one with MolForge

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Related Compounds

8-[3-[[(2R)-azetidin-2-yl]methoxy]-2-hydroxypropanoyl]-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
CID 167172963
4-[[(2S)-1-[2-hydroxy-3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192754
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
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082658
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
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
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
(10S)-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 171587773
4-[[1-[(2S)-3-[(6aR)-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]-2-hydroxy-2-methyl-3-oxopropoxy]-2-methylpropan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167192290
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one (CID 167172943) is 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one is O=C(C(O)COC[C@@H]1CCN1)N1CCN2c3ncc(C(F)(F)F)cc3NC2C1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one?
The InChIKey is VSMLPVDQYDZYQV-XGNXJENSSA-N. The full InChI is InChI=1S/C17H22F3N5O3/c18-17(19,20)10-5-12-15(22-6-10)25-4-3-24(7-14(25)23-12)16(27)13(26)9-28-8-11-1-2-21-11/h5-6,11,13-14,21,23,26H,1-4,7-9H2/t11-,13?,14?/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one?
3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one has a molecular weight of 401.39 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-2-hydroxy-1-[5-(trifluoromethyl)-1,3,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]propan-1-one is sourced from PubChem (CID 167172943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).