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

C22H25F3N6O4 — CID 158536694

IUPAC6-(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
SMILESFC(F)(F)COc1nc2nc(n1)NCc1ccc(cc1)OCCOCCOCCn1cc(cn1)C2
InChIInChI=1S/C22H25F3N6O4/c23-22(24,25)15-35-21-29-19-11-17-13-27-31(14-17)5-6-32-7-8-33-9-10-34-18-3-1-16(2-4-18)12-26-20(28-19)30-21/h1-4,13-14H,5-12,15H2,(H,26,28,29,30)
InChIKeyHOAJYLHDLZABGB-UHFFFAOYSA-N
MW494.47 g/mol
LogP2.64
Rot. Bonds2

About 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

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 (PubChem CID 158536694) has the molecular formula C22H25F3N6O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID158536694
Molecular FormulaC22H25F3N6O4
Molecular Weight494.47 g/mol
Exact Mass494.19
IUPAC Name6-(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
SMILESFC(F)(F)COc1nc2nc(n1)NCc1ccc(cc1)OCCOCCOCCn1cc(cn1)C2
InChIInChI=1S/C22H25F3N6O4/c23-22(24,25)15-35-21-29-19-11-17-13-27-31(14-17)5-6-32-7-8-33-9-10-34-18-3-1-16(2-4-18)12-26-20(28-19)30-21/h1-4,13-14H,5-12,15H2,(H,26,28,29,30)
InChIKeyHOAJYLHDLZABGB-UHFFFAOYSA-N
XLogP2.64
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
propan-2-yl 20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
CID 157177221
1-[19-propyl-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one
CID 158089896
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
1-[19-propanoyl-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one
CID 158578973
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
2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one
CID 159748476
trimethyl-[2-[[6-(2,2,2-trifluoroethoxy)-15,18,21,24-tetraoxa-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-carbonyl]amino]ethyl]azanium
CID 90308167
3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one
CID 147509399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)COc1nc2nc(n1)NCc1ccc(cc1)OCCOCCOCCn1cc(cn1)C2.
What is the InChIKey of 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?
The InChIKey is HOAJYLHDLZABGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O4/c23-22(24,25)15-35-21-29-19-11-17-13-27-31(14-17)5-6-32-7-8-33-9-10-34-18-3-1-16(2-4-18)12-26-20(28-19)30-21/h1-4,13-14H,5-12,15H2,(H,26,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 494.47 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158536694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).