23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide

C19H17F3N6O2S — CID 154962954

IUPAC23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide
SMILESO=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2cccnc2NCCCNc2cccc1n2
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)13-7-8-15-27-17(13)12-4-2-9-24-18(12)25-11-3-10-23-14-5-1-6-16(26-14)31(29,30)28-15/h1-2,4-9H,3,10-11H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyBIBYJXPFUMHINY-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.59
Rot. Bonds

About 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide

23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide (PubChem CID 154962954) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide.

Molecular Properties

Compound Name23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide
PubChem CID154962954
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide
SMILESO=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2cccnc2NCCCNc2cccc1n2
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)13-7-8-15-27-17(13)12-4-2-9-24-18(12)25-11-3-10-23-14-5-1-6-16(26-14)31(29,30)28-15/h1-2,4-9H,3,10-11H2,(H,23,26)(H,24,25)(H,27,28)
InChIKeyBIBYJXPFUMHINY-UHFFFAOYSA-N
XLogP3.59
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide?
The IUPAC name of 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide (CID 154962954) is 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide.
What is the SMILES notation for 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide?
The canonical SMILES for 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide is O=S1(=O)Nc2ccc(C(F)(F)F)c(n2)-c2cccnc2NCCCNc2cccc1n2.
What is the InChIKey of 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide?
The InChIKey is BIBYJXPFUMHINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c20-19(21,22)13-7-8-15-27-17(13)12-4-2-9-24-18(12)25-11-3-10-23-14-5-1-6-16(26-14)31(29,30)28-15/h1-2,4-9H,3,10-11H2,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide?
23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide has a molecular weight of 450.45 g/mol, XLogP of 3.59, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(trifluoromethyl)-18λ6-thia-6,8,12,19,24,25-hexazatetracyclo[18.3.1.113,17.02,7]pentacosa-1(23),2(7),3,5,13(25),14,16,20(24),21-nonaene 18,18-dioxide is sourced from PubChem (CID 154962954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).