N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H18ClF5N4O2 — CID 176620023

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)c(C)n1
InChIInChI=1S/C28H18ClF5N4O2/c1-12-21(11-35-13(2)36-12)14-7-20-24(25(38-27(20)40)19-10-17(30)3-4-22(19)29)23(8-14)37-26(39)15-5-16(28(32,33)34)9-18(31)6-15/h3-11,25H,1-2H3,(H,37,39)(H,38,40)
InChIKeyAIBWHHIFPPFJJR-UHFFFAOYSA-N
MW572.92 g/mol
LogP6.80
Rot. Bonds4

About N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176620023) has the molecular formula C28H18ClF5N4O2 and a molecular weight of 572.92 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176620023
Molecular FormulaC28H18ClF5N4O2
Molecular Weight572.92 g/mol
Exact Mass572.10
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)c(C)n1
InChIInChI=1S/C28H18ClF5N4O2/c1-12-21(11-35-13(2)36-12)14-7-20-24(25(38-27(20)40)19-10-17(30)3-4-22(19)29)23(8-14)37-26(39)15-5-16(28(32,33)34)9-18(31)6-15/h3-11,25H,1-2H3,(H,37,39)(H,38,40)
InChIKeyAIBWHHIFPPFJJR-UHFFFAOYSA-N
XLogP6.80
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.92
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rly-2608
CID 166822065
3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110
N-(4-chloro-2-methyl-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086103
N-(3-chloro-4-fluorophenyl)-4-methyl-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803644
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
CID 71555942
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73330891
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 78357763
7-[[4-(2-chlorophenyl)pyrimidin-2-yl]amino]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 86765426
3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 118732089
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[2-(methylamino)pyrimidin-4-yl]cyclopropanecarbonyl]amino]benzamide
CID 132497402

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176620023) is N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)c(C)n1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is AIBWHHIFPPFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF5N4O2/c1-12-21(11-35-13(2)36-12)14-7-20-24(25(38-27(20)40)19-10-17(30)3-4-22(19)29)23(8-14)37-26(39)15-5-16(28(32,33)34)9-18(31)6-15/h3-11,25H,1-2H3,(H,37,39)(H,38,40).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 572.92 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-(2,4-dimethylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176620023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).