(10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C23H23F3N4O4S — CID 86269408

IUPAC(10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1
InChIInChI=1S/C23H23F3N4O4S/c1-35(31,32)22(4-2-5-22)19-18-21(30-7-8-33-11-14(30)12-34-18)29-20(28-19)16-9-13(23(24,25)26)10-17-15(16)3-6-27-17/h3,6,9-10,14,27H,2,4-5,7-8,11-12H2,1H3/t14-/m0/s1
InChIKeyABSYOVABXRUJEW-AWEZNQCLSA-N
MW508.52 g/mol
LogP3.67
Rot. Bonds3

About (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86269408) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86269408
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name(10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1
InChIInChI=1S/C23H23F3N4O4S/c1-35(31,32)22(4-2-5-22)19-18-21(30-7-8-33-11-14(30)12-34-18)29-20(28-19)16-9-13(23(24,25)26)10-17-15(16)3-6-27-17/h3,6,9-10,14,27H,2,4-5,7-8,11-12H2,1H3/t14-/m0/s1
InChIKeyABSYOVABXRUJEW-AWEZNQCLSA-N
XLogP3.67
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86269408) is (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1.
What is the InChIKey of (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is ABSYOVABXRUJEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-35(31,32)22(4-2-5-22)19-18-21(30-7-8-33-11-14(30)12-34-18)29-20(28-19)16-9-13(23(24,25)26)10-17-15(16)3-6-27-17/h3,6,9-10,14,27H,2,4-5,7-8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 508.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86269408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).