5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione

C23H21F3N8O4 — CID 51352095

IUPAC5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione
SMILESO=C1CNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)NC(=O)CN1
InChIInChI=1S/C23H21F3N8O4/c24-23(25,26)12-38-22-33-20-29-9-13-1-5-15(6-2-13)30-18(36)11-27-17(35)10-28-19(37)14-3-7-16(8-4-14)31-21(32-20)34-22/h1-8H,9-12H2,(H,27,35)(H,28,37)(H,30,36)(H2,29,31,32,33,34)
InChIKeyCVIBHQFPQLSIIG-UHFFFAOYSA-N
MW530.47 g/mol
LogP1.97
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione

5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione (PubChem CID 51352095) has the molecular formula C23H21F3N8O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione
PubChem CID51352095
Molecular FormulaC23H21F3N8O4
Molecular Weight530.47 g/mol
Exact Mass530.16
IUPAC Name5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione
SMILESO=C1CNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)NC(=O)CN1
InChIInChI=1S/C23H21F3N8O4/c24-23(25,26)12-38-22-33-20-29-9-13-1-5-15(6-2-13)30-18(36)11-27-17(35)10-28-19(37)14-3-7-16(8-4-14)31-21(32-20)34-22/h1-8H,9-12H2,(H,27,35)(H,28,37)(H,30,36)(H2,29,31,32,33,34)
InChIKeyCVIBHQFPQLSIIG-UHFFFAOYSA-N
XLogP1.97
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione with MolForge

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Related Compounds

5-(2,2,2-trifluoroethoxy)-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaene-14,23-dione
CID 58223039
5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione
CID 58222963
5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
CID 51351899
5-(2,2,2-trifluoroethoxy)-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),14,21,24-decaen-20-one
CID 77471024
5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 56963026
5-(2,2-difluoropropoxy)-19,22,25-trioxa-2,4,6,8,15,29,38-heptazatetracyclo[29.2.2.210,13.13,7]octatriaconta-1(33),3,5,7(38),10(37),11,13(36),31,34-nonaene-14,30-dione
CID 123926141
18-methyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 56963195
18-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 56963025
21,21-dioxo-5-(2,2,2-trifluoroethoxy)-14-oxa-21λ6-thia-2,4,6,8,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),18,24,27-decaen-23-one
CID 76707502
19,19,25,25-tetramethyl-5-(2,2,2-trifluoroethoxy)-2,4,6,8,16,18,26,28,37-nonazapentacyclo[28.2.2.13,7.110,14.120,24]heptatriaconta-1(32),3,5,7(37),10(36),11,13,20,22,24(35),30,33-dodecaene-17,27-dione
CID 58222999
18-[2-(diethylamino)ethyl]-5-(2,2,2-trifluoroethoxy)-2,4,6,8,15,18,27-heptazatetracyclo[18.2.2.210,13.13,7]heptacosa-1(22),3,5,7(27),10(26),11,13(25),20,23-nonaene-14,19-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,28,37-hexazatetracyclo[28.2.2.210,13.13,7]heptatriaconta-1(32),3,5,7(37),10(36),11,13(35),30,33-nonaene-14,29-dione;5-(2,2,2-trifluoroethoxy)-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-14,21-dione
CID 158420387
N-tert-butyl-24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-18-carboxamide
CID 56963286

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione (CID 51352095) is 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione is O=C1CNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)NC(=O)CN1.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione?
The InChIKey is CVIBHQFPQLSIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O4/c24-23(25,26)12-38-22-33-20-29-9-13-1-5-15(6-2-13)30-18(36)11-27-17(35)10-28-19(37)14-3-7-16(8-4-14)31-21(32-20)34-22/h1-8H,9-12H2,(H,27,35)(H,28,37)(H,30,36)(H2,29,31,32,33,34).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione?
5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione has a molecular weight of 530.47 g/mol, XLogP of 1.97, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-2,4,6,8,14,17,20,29-octazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaene-15,18,21-trione is sourced from PubChem (CID 51352095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).