20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione

C32H36F3N7O5S — CID 70829074

IUPAC20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione
SMILESCc1cc2ccc1CCS(=O)(=O)N1CCC3(CC1)N=C(NC3=O)c1cc(cc(C(F)(F)F)c1)OCCc1cn(nn1)CCCN(C)C2=O
InChIInChI=1S/C32H36F3N7O5S/c1-21-16-23-5-4-22(21)7-15-48(45,46)42-12-8-31(9-13-42)30(44)36-28(37-31)24-17-25(32(33,34)35)19-27(18-24)47-14-6-26-20-41(39-38-26)11-3-10-40(2)29(23)43/h4-5,16-20H,3,6-15H2,1-2H3,(H,36,37,44)
InChIKeyCIIYCWADBMUAGK-UHFFFAOYSA-N
MW687.75 g/mol
LogP2.99
Rot. Bonds

About 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione

20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione (PubChem CID 70829074) has the molecular formula C32H36F3N7O5S and a molecular weight of 687.75 g/mol. Its IUPAC name is 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione.

Molecular Properties

Compound Name20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione
PubChem CID70829074
Molecular FormulaC32H36F3N7O5S
Molecular Weight687.75 g/mol
Exact Mass687.25
IUPAC Name20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione
SMILESCc1cc2ccc1CCS(=O)(=O)N1CCC3(CC1)N=C(NC3=O)c1cc(cc(C(F)(F)F)c1)OCCc1cn(nn1)CCCN(C)C2=O
InChIInChI=1S/C32H36F3N7O5S/c1-21-16-23-5-4-22(21)7-15-48(45,46)42-12-8-31(9-13-42)30(44)36-28(37-31)24-17-25(32(33,34)35)19-27(18-24)47-14-6-26-20-41(39-38-26)11-3-10-40(2)29(23)43/h4-5,16-20H,3,6-15H2,1-2H3,(H,36,37,44)
InChIKeyCIIYCWADBMUAGK-UHFFFAOYSA-N
XLogP2.99
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.75
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione?
The IUPAC name of 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione (CID 70829074) is 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione.
What is the SMILES notation for 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione?
The canonical SMILES for 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione is Cc1cc2ccc1CCS(=O)(=O)N1CCC3(CC1)N=C(NC3=O)c1cc(cc(C(F)(F)F)c1)OCCc1cn(nn1)CCCN(C)C2=O.
What is the InChIKey of 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione?
The InChIKey is CIIYCWADBMUAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O5S/c1-21-16-23-5-4-22(21)7-15-48(45,46)42-12-8-31(9-13-42)30(44)36-28(37-31)24-17-25(32(33,34)35)19-27(18-24)47-14-6-26-20-41(39-38-26)11-3-10-40(2)29(23)43/h4-5,16-20H,3,6-15H2,1-2H3,(H,36,37,44).
What are the key properties of 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione?
20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione has a molecular weight of 687.75 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20,24-dimethyl-28,28-dioxo-7-(trifluoromethyl)-10-oxa-28λ6-thia-3,14,15,16,20,29,38-heptazahexacyclo[27.2.2.222,25.11,4.15,9.113,16]octatriaconta-4(38),5,7,9(37),13(36),14,22,24,34-nonaene-2,21-dione is sourced from PubChem (CID 70829074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).