(5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one

C26H24F6N2O — CID 42554789

IUPAC(5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one
SMILESCC(C)(C)[C@@H]1CC=C2C(=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H24F6N2O/c1-24(2,3)15-10-11-21-20(14-15)22(33-18-8-4-6-16(12-18)25(27,28)29)23(35)34(21)19-9-5-7-17(13-19)26(30,31)32/h4-9,11-13,15,33H,10,14H2,1-3H3/t15-/m1/s1
InChIKeyYYZBOJZKVSBPBB-OAHLLOKOSA-N
MW494.48 g/mol
LogP7.78
Rot. Bonds3

About (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one

(5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one (PubChem CID 42554789) has the molecular formula C26H24F6N2O and a molecular weight of 494.48 g/mol. Its IUPAC name is (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one.

Molecular Properties

Compound Name(5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one
PubChem CID42554789
Molecular FormulaC26H24F6N2O
Molecular Weight494.48 g/mol
Exact Mass494.18
IUPAC Name(5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one
SMILESCC(C)(C)[C@@H]1CC=C2C(=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H24F6N2O/c1-24(2,3)15-10-11-21-20(14-15)22(33-18-8-4-6-16(12-18)25(27,28)29)23(35)34(21)19-9-5-7-17(13-19)26(30,31)32/h4-9,11-13,15,33H,10,14H2,1-3H3/t15-/m1/s1
InChIKeyYYZBOJZKVSBPBB-OAHLLOKOSA-N
XLogP7.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one?
The IUPAC name of (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one (CID 42554789) is (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one.
What is the SMILES notation for (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one?
The canonical SMILES for (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one is CC(C)(C)[C@@H]1CC=C2C(=C(Nc3cccc(C(F)(F)F)c3)C(=O)N2c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one?
The InChIKey is YYZBOJZKVSBPBB-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24F6N2O/c1-24(2,3)15-10-11-21-20(14-15)22(33-18-8-4-6-16(12-18)25(27,28)29)23(35)34(21)19-9-5-7-17(13-19)26(30,31)32/h4-9,11-13,15,33H,10,14H2,1-3H3/t15-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one?
(5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one has a molecular weight of 494.48 g/mol, XLogP of 7.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-3-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-indol-2-one is sourced from PubChem (CID 42554789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).