ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate

C21H29F3N6O3 — CID 170394724

IUPACethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate
SMILESCCOC(=O)C(C)(C)n1nc(C(C)C)c2c1OCC[C@@H](C)Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C21H29F3N6O3/c1-7-32-18(31)20(5,6)30-17-15(14(29-30)11(2)3)27-19-25-10-13(21(22,23)24)16(28-19)26-12(4)8-9-33-17/h10-12H,7-9H2,1-6H3,(H2,25,26,27,28)/t12-/m1/s1
InChIKeyGRFPIXGIPHBPAC-GFCCVEGCSA-N
MW470.50 g/mol
LogP4.44
Rot. Bonds4

About ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate

ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate (PubChem CID 170394724) has the molecular formula C21H29F3N6O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate
PubChem CID170394724
Molecular FormulaC21H29F3N6O3
Molecular Weight470.50 g/mol
Exact Mass470.23
IUPAC Nameethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate
SMILESCCOC(=O)C(C)(C)n1nc(C(C)C)c2c1OCC[C@@H](C)Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C21H29F3N6O3/c1-7-32-18(31)20(5,6)30-17-15(14(29-30)11(2)3)27-19-25-10-13(21(22,23)24)16(28-19)26-12(4)8-9-33-17/h10-12H,7-9H2,1-6H3,(H2,25,26,27,28)/t12-/m1/s1
InChIKeyGRFPIXGIPHBPAC-GFCCVEGCSA-N
XLogP4.44
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate with MolForge

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Related Compounds

1''-ethyl-3''-methyl-8''-(trifluoromethyl)-1'',4'',10'',11''-tetrahydro-13''H-spiro[cyclopropane-1,12''-[5,9](azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170394630
(R)-1,3,11-trimethyl-8-(trifluoromethyl)-1,4,10,11,12,13-hexahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394631
methyl (R)-2-(3,11-dimethyl-8-(trifluoromethyl)-10,11,12,13-tetrahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropanoate
CID 170394632
(10aR,12aS)-or (10aS,12aR)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-1,4,10,10a,11,12,12a,13-octahydro-5,9-(azeno)cyclobuta[k]pyrazolo-[3,4-b][1]oxa[4,6,10]triazacyclo-tridecine
CID 170394718
2-((10aS,13aS)-3-isopropyl-8-(trifluoromethyl)-10a,11,13a,14-tetrahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropanenitrile
CID 170394771
1-((10aR,12aR)-3-cyclopropyl-8-(trifluoromethyl)-10,10a,11,12,12a,13-hexahydro-5,9-(azeno)cyclobuta[k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropan-2-ol
CID 170394882
(10aR,12aR)-3-isopropyl-8-(trifluoromethyl)-1,4,10,10a,11,12,12a,13-octahydro-5,9-(azeno)cyclobuta[k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394885
(R)-2-(3,11-dimethyl-8-(trifluoromethyl)-10,11,12,13-tetrahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropan-1-ol
CID 170396601
(R)-2-(3-isopropyl-11-methyl-8-(trifluoromethyl)-10,11,12,13-tetrahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropan-1-ol
CID 170396603
2-((10aS,13aS)-3-isopropyl-8-(trifluoromethyl)-10a,11,13a,14-tetrahydro-10H,13H-5,9-(azeno)furo[3,4-k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropan-1-ol
CID 170396604
2-[(11R)-2,11-dimethyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]-2-methylpropan-1-ol
CID 170396678
(10aR,12aR)-3-isopropyl-1-((R)-or (10aR,12aR)-3-isopropyl-1-((S)-tetrahydrofuran-3-yl)-8-(trifluoromethyl)-1,4,10,10a,11,12,12a,13-octahydro-5,9-(azeno)cyclobuta[k]pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170591789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate (CID 170394724) is ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate is CCOC(=O)C(C)(C)n1nc(C(C)C)c2c1OCC[C@@H](C)Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate?
The InChIKey is GRFPIXGIPHBPAC-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H29F3N6O3/c1-7-32-18(31)20(5,6)30-17-15(14(29-30)11(2)3)27-19-25-10-13(21(22,23)24)16(28-19)26-12(4)8-9-33-17/h10-12H,7-9H2,1-6H3,(H2,25,26,27,28)/t12-/m1/s1.
What are the key properties of ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate?
ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate has a molecular weight of 470.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(11R)-11-methyl-4-propan-2-yl-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3(7),4,13(17),14-pentaen-6-yl]propanoate is sourced from PubChem (CID 170394724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).