4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide

C₇₁H₅₆Br₃F₈N₁₁O₅ — CID 158327492

About 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide

4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide (PubChem CID 158327492) has the molecular formula C₇₁H₅₆Br₃F₈N₁₁O₅ and a molecular weight of 1535.00 g/mol. Its IUPAC name is 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide
• PubChem CID: 158327492
• Molecular Formula: C₇₁H₅₆Br₃F₈N₁₁O₅
• Molecular Weight: 1535.00 g/mol
• Exact Mass: 1531.19
• IUPAC Name: 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide
• SMILES: Brc1ncccn1.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(Br)c21.CC1(C)C(=O)Nc2cccc(Br)c21.Cc1ccc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C28H20F4N4O2.C15H11F4NO.C14H12BrN3O.C10H10BrNO.C4H3BrN2/c1-27(2)23-19(5-3-6-22(23)36(25(27)38)26-33-13-4-14-34-26)16-7-12-21(28(30,31)32)20(15-16)24(37)35-18-10-8-17(29)9-11-18;1-9-2-7-13(15(17,18)19)12(8-9)14(21)20-11-5-3-10(16)4-6-11;1-14(2)11-9(15)5-3-6-10(11)18(12(14)19)13-16-7-4-8-17-13;1-10(2)8-6(11)4-3-5-7(8)12-9(10)13;5-4-6-2-1-3-7-4/h3-15H,1-2H3,(H,35,37);2-8H,1H3,(H,20,21);3-8H,1-2H3;3-5H,1-2H3,(H,12,13);1-3H
• InChIKey: GPOYXHLSHQSHBI-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 205.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.00
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide (CID 158327492) is 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide is Brc1ncccn1.CC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)c21.CC1(C)C(=O)N(c2ncccn2)c2cccc(Br)c21.CC1(C)C(=O)Nc2cccc(Br)c21.Cc1ccc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1.

What is the InChIKey of 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide?

The InChIKey is GPOYXHLSHQSHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4O2.C15H11F4NO.C14H12BrN3O.C10H10BrNO.C4H3BrN2/c1-27(2)23-19(5-3-6-22(23)36(25(27)38)26-33-13-4-14-34-26)16-7-12-21(28(30,31)32)20(15-16)24(37)35-18-10-8-17(29)9-11-18;1-9-2-7-13(15(17,18)19)12(8-9)14(21)20-11-5-3-10(16)4-6-11;1-14(2)11-9(15)5-3-6-10(11)18(12(14)19)13-16-7-4-8-17-13;1-10(2)8-6(11)4-3-5-7(8)12-9(10)13;5-4-6-2-1-3-7-4/h3-15H,1-2H3,(H,35,37);2-8H,1H3,(H,20,21);3-8H,1-2H3;3-5H,1-2H3,(H,12,13);1-3H.

What are the key properties of 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide?

4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide has a molecular weight of 1535.00 g/mol, XLogP of 18.03, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3,3-dimethyl-1H-indol-2-one;4-bromo-3,3-dimethyl-1-pyrimidin-2-ylindol-2-one;2-bromopyrimidine;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide;N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 158327492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158327492 — identifiers, structure, computed properties (public domain)

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