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

C29H22BrF3N4O2 — CID 149168174

IUPACN-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-c3cccc4c3C(C)(C)C(=O)N4c3ncccn3)ccc2C(F)(F)F)cc1Br
InChIInChI=1S/C29H22BrF3N4O2/c1-16-8-10-18(15-22(16)30)36-25(38)20-14-17(9-11-21(20)29(31,32)33)19-6-4-7-23-24(19)28(2,3)26(39)37(23)27-34-12-5-13-35-27/h4-15H,1-3H3,(H,36,38)
InChIKeyWYNKVMRHMSCOMF-UHFFFAOYSA-N
MW595.42 g/mol
LogP7.44
Rot. Bonds4

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

N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide (PubChem CID 149168174) has the molecular formula C29H22BrF3N4O2 and a molecular weight of 595.42 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide
PubChem CID149168174
Molecular FormulaC29H22BrF3N4O2
Molecular Weight595.42 g/mol
Exact Mass594.09
IUPAC NameN-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-c3cccc4c3C(C)(C)C(=O)N4c3ncccn3)ccc2C(F)(F)F)cc1Br
InChIInChI=1S/C29H22BrF3N4O2/c1-16-8-10-18(15-22(16)30)36-25(38)20-14-17(9-11-21(20)29(31,32)33)19-6-4-7-23-24(19)28(2,3)26(39)37(23)27-34-12-5-13-35-27/h4-15H,1-3H3,(H,36,38)
InChIKeyWYNKVMRHMSCOMF-UHFFFAOYSA-N
XLogP7.44
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.42
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-Bromo-5-(trifluoromethyl)phenyl)-4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzamide
CID 44621663
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(2-(pyrrolidin-1-yl)ethylamino)quinazolin-6-yl)benzamide
CID 16086118
4-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803356
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-5-ylbenzoyl)amino]benzamide
CID 137647872
N-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
CID 57509673
N-[4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]pyrimidin-2-yl]-2-phenylacetamide
CID 72187544
2-bromo-N-(5-{imidazo[1,2-a]pyrimidin-2-yl}-2-methylphenyl)benzamide
CID 7080225
6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 148699342
6-[[2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424701
US20240190847, Example 8
CID 165142414
US20240190847, Example 3
CID 165142466
US20240190847, Example 10
CID 170558573

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide (CID 149168174) is N-(3-bromo-4-methylphenyl)-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-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(-c3cccc4c3C(C)(C)C(=O)N4c3ncccn3)ccc2C(F)(F)F)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is WYNKVMRHMSCOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrF3N4O2/c1-16-8-10-18(15-22(16)30)36-25(38)20-14-17(9-11-21(20)29(31,32)33)19-6-4-7-23-24(19)28(2,3)26(39)37(23)27-34-12-5-13-35-27/h4-15H,1-3H3,(H,36,38).
What are the key properties of N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide?
N-(3-bromo-4-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 595.42 g/mol, XLogP of 7.44, 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-methylphenyl)-5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 149168174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).