2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one

C85H77Cl3F8N8O9 — CID 160676174

About 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one

2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one (PubChem CID 160676174) has the molecular formula C85H77Cl3F8N8O9 and a molecular weight of 1612.94 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
• PubChem CID: 160676174
• Molecular Formula: C85H77Cl3F8N8O9
• Molecular Weight: 1612.94 g/mol
• Exact Mass: 1610.48
• IUPAC Name: 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one
• SMILES: CC(C)(C)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3)c1.CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3)c1
• InChI: InChI=1S/C30H27F5N2O3.C28H25ClF3N3O3.C27H25Cl2N3O3/c1-29(2,3)25(39)10-8-18-12-23(26(27(31)32)36-15-18)24(38)13-17-7-9-19-16-37(28(40)22(19)11-17)21-6-4-5-20(14-21)30(33,34)35;1-27(2,3)26(38)33-14-16-4-11-23(29)22(12-16)24(36)34-19-8-5-17-15-35(25(37)21(17)13-19)20-9-6-18(7-10-20)28(30,31)32;1-27(2,3)26(35)30-14-16-4-11-23(29)22(12-16)24(33)31-19-8-5-17-15-32(25(34)21(17)13-19)20-9-6-18(28)7-10-20/h4-7,9,11-12,14-15,27H,8,10,13,16H2,1-3H3;4-13H,14-15H2,1-3H3,(H,33,38)(H,34,36);4-13H,14-15H2,1-3H3,(H,30,35)(H,31,33)
• InChIKey: RNOFSGPODNHWTQ-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 224.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1612.94
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?

The IUPAC name of 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one (CID 160676174) is 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?

The canonical SMILES for 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one is CC(C)(C)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3)c1.CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3)c1.

What is the InChIKey of 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?

The InChIKey is RNOFSGPODNHWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N2O3.C28H25ClF3N3O3.C27H25Cl2N3O3/c1-29(2,3)25(39)10-8-18-12-23(26(27(31)32)36-15-18)24(38)13-17-7-9-19-16-37(28(40)22(19)11-17)21-6-4-5-20(14-21)30(33,34)35;1-27(2,3)26(38)33-14-16-4-11-23(29)22(12-16)24(36)34-19-8-5-17-15-35(25(37)21(17)13-19)20-9-6-18(7-10-20)28(30,31)32;1-27(2,3)26(35)30-14-16-4-11-23(29)22(12-16)24(33)31-19-8-5-17-15-32(25(34)21(17)13-19)20-9-6-18(28)7-10-20/h4-7,9,11-12,14-15,27H,8,10,13,16H2,1-3H3;4-13H,14-15H2,1-3H3,(H,33,38)(H,34,36);4-13H,14-15H2,1-3H3,(H,30,35)(H,31,33).

What are the key properties of 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one?

2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one has a molecular weight of 1612.94 g/mol, XLogP of 19.67, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(4-chlorophenyl)-3-oxo-1H-isoindol-5-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide;2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-5-yl]benzamide;6-[2-[2-(difluoromethyl)-5-(4,4-dimethyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 160676174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).