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

C24H25F3N4O5S — CID 86270011

IUPAC(10S)-6-(4-methylsulfonyloxan-4-yl)-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)CCOCC1
InChIInChI=1S/C24H25F3N4O5S/c1-37(32,33)23(3-7-34-8-4-23)20-19-22(31-6-9-35-12-15(31)13-36-19)30-21(29-20)17-10-14(24(25,26)27)11-18-16(17)2-5-28-18/h2,5,10-11,15,28H,3-4,6-9,12-13H2,1H3/t15-/m0/s1
InChIKeySFHUZUBYPOOIRT-HNNXBMFYSA-N
MW538.55 g/mol
LogP3.29
Rot. Bonds3

About (10S)-6-(4-methylsulfonyloxan-4-yl)-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-(4-methylsulfonyloxan-4-yl)-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 86270011) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is (10S)-6-(4-methylsulfonyloxan-4-yl)-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-(4-methylsulfonyloxan-4-yl)-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 CID86270011
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Name(10S)-6-(4-methylsulfonyloxan-4-yl)-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)CCOCC1
InChIInChI=1S/C24H25F3N4O5S/c1-37(32,33)23(3-7-34-8-4-23)20-19-22(31-6-9-35-12-15(31)13-36-19)30-21(29-20)17-10-14(24(25,26)27)11-18-16(17)2-5-28-18/h2,5,10-11,15,28H,3-4,6-9,12-13H2,1H3/t15-/m0/s1
InChIKeySFHUZUBYPOOIRT-HNNXBMFYSA-N
XLogP3.29
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S)-6-(4-methylsulfonyloxan-4-yl)-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-(4-methylsulfonyloxan-4-yl)-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-(4-methylsulfonyloxan-4-yl)-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 86270011) is (10S)-6-(4-methylsulfonyloxan-4-yl)-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-(4-methylsulfonyloxan-4-yl)-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-(4-methylsulfonyloxan-4-yl)-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)CCOCC1.
What is the InChIKey of (10S)-6-(4-methylsulfonyloxan-4-yl)-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 SFHUZUBYPOOIRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c1-37(32,33)23(3-7-34-8-4-23)20-19-22(31-6-9-35-12-15(31)13-36-19)30-21(29-20)17-10-14(24(25,26)27)11-18-16(17)2-5-28-18/h2,5,10-11,15,28H,3-4,6-9,12-13H2,1H3/t15-/m0/s1.
What are the key properties of (10S)-6-(4-methylsulfonyloxan-4-yl)-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-(4-methylsulfonyloxan-4-yl)-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 538.55 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-6-(4-methylsulfonyloxan-4-yl)-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 86270011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).