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

C34H38F3N9O3 — CID 58222999

IUPAC19,19,25,25-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
SMILESCC1(C)NC(=O)NCc2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2cccc(c2)CNC(=O)NC(C)(C)c2cccc1c2
InChIInChI=1S/C34H38F3N9O3/c1-32(2)24-9-6-10-25(16-24)33(3,4)46-30(48)40-19-23-8-5-7-22(15-23)18-38-27-42-28(44-31(43-27)49-20-34(35,36)37)41-26-13-11-21(12-14-26)17-39-29(47)45-32/h5-16H,17-20H2,1-4H3,(H2,39,45,47)(H2,40,46,48)(H2,38,41,42,43,44)
InChIKeyMIDUWXLDGGJTSF-UHFFFAOYSA-N
MW677.73 g/mol
LogP5.95
Rot. Bonds2

About 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

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 (PubChem CID 58222999) has the molecular formula C34H38F3N9O3 and a molecular weight of 677.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19,19,25,25-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
PubChem CID58222999
Molecular FormulaC34H38F3N9O3
Molecular Weight677.73 g/mol
Exact Mass677.30
IUPAC Name19,19,25,25-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
SMILESCC1(C)NC(=O)NCc2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2cccc(c2)CNC(=O)NC(C)(C)c2cccc1c2
InChIInChI=1S/C34H38F3N9O3/c1-32(2)24-9-6-10-25(16-24)33(3,4)46-30(48)40-19-23-8-5-7-22(15-23)18-38-27-42-28(44-31(43-27)49-20-34(35,36)37)41-26-13-11-21(12-14-26)17-39-29(47)45-32/h5-16H,17-20H2,1-4H3,(H2,39,45,47)(H2,40,46,48)(H2,38,41,42,43,44)
InChIKeyMIDUWXLDGGJTSF-UHFFFAOYSA-N
XLogP5.95
TPSA154.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

5-(2,2,2-trifluoroethoxy)-2,4,6,15,17,23,25,35-octazapentacyclo[25.2.2.210,13.13,7.118,22]pentatriaconta-1(29),3,5,7(35),10(34),11,13(33),18(32),19,21,27,30-dodecaene-16,24-dione
CID 58222988
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
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)-2,4,6,8,22,31-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-2,4,6,8,18,22,31-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-(2,2,2-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
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
methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate
CID 67475804
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)NC(=O)NCc2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2cccc(c2)CNC(=O)NC(C)(C)c2cccc1c2.
What is the InChIKey of 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?
The InChIKey is MIDUWXLDGGJTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O3/c1-32(2)24-9-6-10-25(16-24)33(3,4)46-30(48)40-19-23-8-5-7-22(15-23)18-38-27-42-28(44-31(43-27)49-20-34(35,36)37)41-26-13-11-21(12-14-26)17-39-29(47)45-32/h5-16H,17-20H2,1-4H3,(H2,39,45,47)(H2,40,46,48)(H2,38,41,42,43,44).
What are the key properties of 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?
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 has a molecular weight of 677.73 g/mol, XLogP of 5.95, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58222999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).