N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide

C28H21BrF4N4O2 — CID 156634722

About N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide

N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide (PubChem CID 156634722) has the molecular formula C28H21BrF4N4O2 and a molecular weight of 601.40 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide
• PubChem CID: 156634722
• Molecular Formula: C28H21BrF4N4O2
• Molecular Weight: 601.40 g/mol
• Exact Mass: 600.08
• IUPAC Name: N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide
• SMILES: CC1(C)C(=O)N(c2ncccn2)C2=CC=CC(c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)c(Br)c4)c3)C21
• InChI: InChI=1S/C28H21BrF4N4O2/c1-27(2)23-17(5-3-6-22(23)37(25(27)39)26-34-11-4-12-35-26)15-7-9-19(28(31,32)33)18(13-15)24(38)36-16-8-10-21(30)20(29)14-16/h3-14,17,23H,1-2H3,(H,36,38)
• InChIKey: FYINCONRBHGXNS-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.40
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide?

The IUPAC name of N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide (CID 156634722) is N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide is CC1(C)C(=O)N(c2ncccn2)C2=CC=CC(c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)c(Br)c4)c3)C21.

What is the InChIKey of N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide?

The InChIKey is FYINCONRBHGXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrF4N4O2/c1-27(2)23-17(5-3-6-22(23)37(25(27)39)26-34-11-4-12-35-26)15-7-9-19(28(31,32)33)18(13-15)24(38)36-16-8-10-21(30)20(29)14-16/h3-14,17,23H,1-2H3,(H,36,38).

What are the key properties of N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide?

N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 601.40 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-yl-3a,4-dihydroindol-4-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 156634722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).