(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

C19H13F4N3O2S — CID 71552168

IUPAC(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12
InChIInChI=1S/C19H13F4N3O2S/c20-14-3-1-2-12-16-8-15-13(9-24-25-15)18(17(12)14)26(16)29(27,28)11-6-4-10(5-7-11)19(21,22)23/h1-7,9,16,18H,8H2,(H,24,25)/t16-,18+/m1/s1
InChIKeyXAGIJOHXUNDGDQ-AEFFLSMTSA-N
MW423.39 g/mol
LogP3.96
Rot. Bonds2

About (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (PubChem CID 71552168) has the molecular formula C19H13F4N3O2S and a molecular weight of 423.39 g/mol. Its IUPAC name is (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.

Molecular Properties

Compound Name(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
PubChem CID71552168
Molecular FormulaC19H13F4N3O2S
Molecular Weight423.39 g/mol
Exact Mass423.07
IUPAC Name(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12
InChIInChI=1S/C19H13F4N3O2S/c20-14-3-1-2-12-16-8-15-13(9-24-25-15)18(17(12)14)26(16)29(27,28)11-6-4-10(5-7-11)19(21,22)23/h1-7,9,16,18H,8H2,(H,24,25)/t16-,18+/m1/s1
InChIKeyXAGIJOHXUNDGDQ-AEFFLSMTSA-N
XLogP3.96
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The IUPAC name of (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (CID 71552168) is (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.
What is the SMILES notation for (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The canonical SMILES for (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12.
What is the InChIKey of (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The InChIKey is XAGIJOHXUNDGDQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H13F4N3O2S/c20-14-3-1-2-12-16-8-15-13(9-24-25-15)18(17(12)14)26(16)29(27,28)11-6-4-10(5-7-11)19(21,22)23/h1-7,9,16,18H,8H2,(H,24,25)/t16-,18+/m1/s1.
What are the key properties of (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene has a molecular weight of 423.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is sourced from PubChem (CID 71552168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).