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

C31H39F3N8O4 — CID 56963286

IUPACN-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
SMILESCC(C)(C)NC(=O)N1CCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1
InChIInChI=1S/C31H39F3N8O4/c1-30(2,3)41-29(44)42-16-5-4-15-35-25(43)22-9-11-23(12-10-22)37-27-38-26(39-28(40-27)46-20-31(32,33)34)36-19-21-7-13-24(14-8-21)45-18-6-17-42/h7-14H,4-6,15-20H2,1-3H3,(H,35,43)(H,41,44)(H2,36,37,38,39,40)
InChIKeyIXGYPQYZMCUZDQ-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.27
Rot. Bonds2

About 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

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 (PubChem CID 56963286) has the molecular formula C31H39F3N8O4 and a molecular weight of 644.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID56963286
Molecular FormulaC31H39F3N8O4
Molecular Weight644.70 g/mol
Exact Mass644.30
IUPAC NameN-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
SMILESCC(C)(C)NC(=O)N1CCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1
InChIInChI=1S/C31H39F3N8O4/c1-30(2,3)41-29(44)42-16-5-4-15-35-25(43)22-9-11-23(12-10-22)37-27-38-26(39-28(40-27)46-20-31(32,33)34)36-19-21-7-13-24(14-8-21)45-18-6-17-42/h7-14H,4-6,15-20H2,1-3H3,(H,35,43)(H,41,44)(H2,36,37,38,39,40)
InChIKeyIXGYPQYZMCUZDQ-UHFFFAOYSA-N
XLogP5.27
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-tert-butyl-6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,9,12,13,16,27-octazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4(27),5,7,10(26),11,21(25),22-octaene-16-carboxamide
CID 70675785
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
benzyl 22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaene-18-carboxylate
CID 51352009
tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate
CID 56962788
17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
CID 146871484
ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 149245135
18-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,21,30-hexazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3(30),4,6,10(29),11,13(28),23,26-nonaen-22-one
CID 146691262
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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NC(=O)N1CCCCNC(=O)c2ccc(cc2)Nc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1.
What is the InChIKey of 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?
The InChIKey is IXGYPQYZMCUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N8O4/c1-30(2,3)41-29(44)42-16-5-4-15-35-25(43)22-9-11-23(12-10-22)37-27-38-26(39-28(40-27)46-20-31(32,33)34)36-19-21-7-13-24(14-8-21)45-18-6-17-42/h7-14H,4-6,15-20H2,1-3H3,(H,35,43)(H,41,44)(H2,36,37,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 644.70 g/mol, XLogP of 5.27, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56963286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).