1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

C28H26F3N3O3 — CID 5200029

IUPAC1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C28H26F3N3O3/c1-17-22(24(36)34(32-17)19-12-8-5-9-13-19)27(28(29,30)31)23-20(14-26(2,3)15-21(23)35)33(25(27)37)16-18-10-6-4-7-11-18/h4-13,32H,14-16H2,1-3H3
InChIKeyGKBZOXSFCMQPIU-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.96
Rot. Bonds4

About 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione

1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (PubChem CID 5200029) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
PubChem CID5200029
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C28H26F3N3O3/c1-17-22(24(36)34(32-17)19-12-8-5-9-13-19)27(28(29,30)31)23-20(14-26(2,3)15-21(23)35)33(25(27)37)16-18-10-6-4-7-11-18/h4-13,32H,14-16H2,1-3H3
InChIKeyGKBZOXSFCMQPIU-UHFFFAOYSA-N
XLogP4.96
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The IUPAC name of 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione (CID 5200029) is 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione.
What is the SMILES notation for 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The canonical SMILES for 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is Cc1[nH]n(-c2ccccc2)c(=O)c1C1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
The InChIKey is GKBZOXSFCMQPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-17-22(24(36)34(32-17)19-12-8-5-9-13-19)27(28(29,30)31)23-20(14-26(2,3)15-21(23)35)33(25(27)37)16-18-10-6-4-7-11-18/h4-13,32H,14-16H2,1-3H3.
What are the key properties of 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione?
1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione has a molecular weight of 509.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6,6-dimethyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione is sourced from PubChem (CID 5200029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).