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

C28H19BrF4N4O2 — CID 146306763

IUPACN-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)c(Br)c4)c3)c21
InChIInChI=1S/C28H19BrF4N4O2/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/h3-14H,1-2H3,(H,36,38)
InChIKeyZORJHCVZUKKKKN-UHFFFAOYSA-N
MW599.38 g/mol
LogP7.27
Rot. Bonds4

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

N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide (PubChem CID 146306763) has the molecular formula C28H19BrF4N4O2 and a molecular weight of 599.38 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide
PubChem CID146306763
Molecular FormulaC28H19BrF4N4O2
Molecular Weight599.38 g/mol
Exact Mass598.06
IUPAC NameN-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide
SMILESCC1(C)C(=O)N(c2ncccn2)c2cccc(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)c(Br)c4)c3)c21
InChIInChI=1S/C28H19BrF4N4O2/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/h3-14H,1-2H3,(H,36,38)
InChIKeyZORJHCVZUKKKKN-UHFFFAOYSA-N
XLogP7.27
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.38
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide (CID 146306763) is N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-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-ylindol-4-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide is CC1(C)C(=O)N(c2ncccn2)c2cccc(-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-ylindol-4-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is ZORJHCVZUKKKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF4N4O2/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/h3-14H,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-ylindol-4-yl)-2-(trifluoromethyl)benzamide?
N-(3-bromo-4-fluorophenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 599.38 g/mol, XLogP of 7.27, 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-ylindol-4-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146306763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).