(3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

C21H20F3N3O2S — CID 2020503

IUPAC(3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCc1ccc(N2C(=O)[C@@](Nc3nccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-12-4-6-13(7-5-12)27-14-10-19(2,3)11-15(28)16(14)20(17(27)29,21(22,23)24)26-18-25-8-9-30-18/h4-9H,10-11H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyFUJFKVKZTFRRBI-HXUWFJFHSA-N
MW435.47 g/mol
LogP4.85
Rot. Bonds3

About (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

(3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (PubChem CID 2020503) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.

Molecular Properties

Compound Name(3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
PubChem CID2020503
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name(3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCc1ccc(N2C(=O)[C@@](Nc3nccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-12-4-6-13(7-5-12)27-14-10-19(2,3)11-15(28)16(14)20(17(27)29,21(22,23)24)26-18-25-8-9-30-18/h4-9H,10-11H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyFUJFKVKZTFRRBI-HXUWFJFHSA-N
XLogP4.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The IUPAC name of (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (CID 2020503) is (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.
What is the SMILES notation for (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The canonical SMILES for (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is Cc1ccc(N2C(=O)[C@@](Nc3nccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The InChIKey is FUJFKVKZTFRRBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-12-4-6-13(7-5-12)27-14-10-19(2,3)11-15(28)16(14)20(17(27)29,21(22,23)24)26-18-25-8-9-30-18/h4-9H,10-11H2,1-3H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
(3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione has a molecular weight of 435.47 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,6-dimethyl-1-(4-methylphenyl)-3-(1,3-thiazol-2-ylamino)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is sourced from PubChem (CID 2020503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).