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

C25H32F3N9O3 — CID 70675785

IUPACN-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
SMILESCC(C)(C)NC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2cnn(c2)CC1
InChIInChI=1S/C25H32F3N9O3/c1-24(2,3)35-23(38)36-9-4-12-39-19-7-5-17(6-8-19)13-29-20-32-21(31-18-14-30-37(15-18)11-10-36)34-22(33-20)40-16-25(26,27)28/h5-8,14-15H,4,9-13,16H2,1-3H3,(H,35,38)(H2,29,31,32,33,34)
InChIKeyISIRMQCCGPRWTP-UHFFFAOYSA-N
MW563.59 g/mol
LogP3.96
Rot. Bonds2

About 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

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 (PubChem CID 70675785) has the molecular formula C25H32F3N9O3 and a molecular weight of 563.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID70675785
Molecular FormulaC25H32F3N9O3
Molecular Weight563.59 g/mol
Exact Mass563.26
IUPAC NameN-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
SMILESCC(C)(C)NC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2cnn(c2)CC1
InChIInChI=1S/C25H32F3N9O3/c1-24(2,3)35-23(38)36-9-4-12-39-19-7-5-17(6-8-19)13-29-20-32-21(31-18-14-30-37(15-18)11-10-36)34-22(33-20)40-16-25(26,27)28/h5-8,14-15H,4,9-13,16H2,1-3H3,(H,35,38)(H2,29,31,32,33,34)
InChIKeyISIRMQCCGPRWTP-UHFFFAOYSA-N
XLogP3.96
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.59
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide
CID 67475742
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
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
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
6-(2,2,2-trifluoroethoxy)-16,19,22-trioxa-3,5,7,12,13,29-hexazatetracyclo[21.2.2.14,8.110,13]nonacosa-1(26),4,6,8(29),10(28),11,23(27),24-octaene
CID 158536694
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
methyl 6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,18,24(28),25-decaene-13-carboxylate
CID 67475713
N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide
CID 118502146
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2cnn(c2)CC1.
What is the InChIKey of 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?
The InChIKey is ISIRMQCCGPRWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N9O3/c1-24(2,3)35-23(38)36-9-4-12-39-19-7-5-17(6-8-19)13-29-20-32-21(31-18-14-30-37(15-18)11-10-36)34-22(33-20)40-16-25(26,27)28/h5-8,14-15H,4,9-13,16H2,1-3H3,(H,35,38)(H2,29,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 563.59 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70675785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).