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

C22H21F3N4O4S — CID 86269411

IUPAC(10S)-6-(1-methylsulfonylcyclopropyl)-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)CC1
InChIInChI=1S/C22H21F3N4O4S/c1-34(30,31)21(3-4-21)18-17-20(29-6-7-32-10-13(29)11-33-17)28-19(27-18)15-8-12(22(23,24)25)9-16-14(15)2-5-26-16/h2,5,8-9,13,26H,3-4,6-7,10-11H2,1H3/t13-/m0/s1
InChIKeyKNXYTPDSKBHCSJ-ZDUSSCGKSA-N
MW494.50 g/mol
LogP3.28
Rot. Bonds3

About (10S)-6-(1-methylsulfonylcyclopropyl)-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-methylsulfonylcyclopropyl)-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 86269411) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is (10S)-6-(1-methylsulfonylcyclopropyl)-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-methylsulfonylcyclopropyl)-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 CID86269411
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name(10S)-6-(1-methylsulfonylcyclopropyl)-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)CC1
InChIInChI=1S/C22H21F3N4O4S/c1-34(30,31)21(3-4-21)18-17-20(29-6-7-32-10-13(29)11-33-17)28-19(27-18)15-8-12(22(23,24)25)9-16-14(15)2-5-26-16/h2,5,8-9,13,26H,3-4,6-7,10-11H2,1H3/t13-/m0/s1
InChIKeyKNXYTPDSKBHCSJ-ZDUSSCGKSA-N
XLogP3.28
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (10S)-6-(1-methylsulfonylcyclopropyl)-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-methylsulfonylcyclopropyl)-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 86269411) is (10S)-6-(1-methylsulfonylcyclopropyl)-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-methylsulfonylcyclopropyl)-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-methylsulfonylcyclopropyl)-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)CC1.
What is the InChIKey of (10S)-6-(1-methylsulfonylcyclopropyl)-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 KNXYTPDSKBHCSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-34(30,31)21(3-4-21)18-17-20(29-6-7-32-10-13(29)11-33-17)28-19(27-18)15-8-12(22(23,24)25)9-16-14(15)2-5-26-16/h2,5,8-9,13,26H,3-4,6-7,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (10S)-6-(1-methylsulfonylcyclopropyl)-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-methylsulfonylcyclopropyl)-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 494.50 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-6-(1-methylsulfonylcyclopropyl)-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 86269411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).