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

C27H29F3N6O3 — CID 58223039

IUPAC5-(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
SMILESO=C1CCCCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2
InChIInChI=1S/C27H29F3N6O3/c28-27(29,30)17-39-26-35-24-32-16-18-7-9-19(10-8-18)22(37)6-4-2-1-3-5-15-31-23(38)20-11-13-21(14-12-20)33-25(34-24)36-26/h7-14H,1-6,15-17H2,(H,31,38)(H2,32,33,34,35,36)
InChIKeyUTMNEXXMZHHJFL-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.44
Rot. Bonds2

About 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

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 (PubChem CID 58223039) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID58223039
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name5-(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
SMILESO=C1CCCCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2
InChIInChI=1S/C27H29F3N6O3/c28-27(29,30)17-39-26-35-24-32-16-18-7-9-19(10-8-18)22(37)6-4-2-1-3-5-15-31-23(38)20-11-13-21(14-12-20)33-25(34-24)36-26/h7-14H,1-6,15-17H2,(H,31,38)(H2,32,33,34,35,36)
InChIKeyUTMNEXXMZHHJFL-UHFFFAOYSA-N
XLogP5.44
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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)-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-2,4,6,8,18,22,31-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
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
propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 56962383
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCCCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc1cc2.
What is the InChIKey of 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?
The InChIKey is UTMNEXXMZHHJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c28-27(29,30)17-39-26-35-24-32-16-18-7-9-19(10-8-18)22(37)6-4-2-1-3-5-15-31-23(38)20-11-13-21(14-12-20)33-25(34-24)36-26/h7-14H,1-6,15-17H2,(H,31,38)(H2,32,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 542.56 g/mol, XLogP of 5.44, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58223039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).