3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide

C124H153Cl2F2N13O16S3 — CID 159527878

About 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide

3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide (PubChem CID 159527878) has the molecular formula C124H153Cl2F2N13O16S3 and a molecular weight of 2286.77 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide
• PubChem CID: 159527878
• Molecular Formula: C124H153Cl2F2N13O16S3
• Molecular Weight: 2286.77 g/mol
• Exact Mass: 2284.01
• IUPAC Name: 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide
• SMILES: COc1ccc(-c2ccc(CC(=O)N[C@@H](CCC[C@@H]3C[C@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1.Cc1ccc([C@@H]2C[C@@]2(C)CCCS(=O)(=O)C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCOCC2)cc1.Cc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(-c3ncccn3)cc2)C(=O)N2CCN(C)CC2)cc1.Cc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
• InChI: InChI=1S/C34H40FN3O5S.C33H41N5O2.C29H37Cl2N3O4S.C28H35FN2O5S/c1-43-30-16-12-26(13-17-30)25-8-6-24(7-9-25)22-33(39)36-32(34(40)37-18-20-38(21-19-37)44(2,41)42)5-3-4-28-23-31(28)27-10-14-29(35)15-11-27;1-24-9-11-25(12-10-24)29-23-28(29)7-4-3-5-8-30(33(40)38-21-19-37(2)20-22-38)36-32(39)27-15-13-26(14-16-27)31-34-17-6-18-35-31;1-20-8-10-21(11-9-20)24-18-22(24)6-4-3-5-7-27(32-28(35)23-12-13-25(30)26(31)19-23)29(36)33-14-16-34(17-15-33)39(2,37)38;1-20-4-6-21(7-5-20)24-18-28(24,2)12-3-17-37(34,35)19-25(27(33)31-13-15-36-16-14-31)30-26(32)22-8-10-23(29)11-9-22/h6-17,28,31-32H,3-5,18-23H2,1-2H3,(H,36,39);6,9-18,28-30H,3-5,7-8,19-23H2,1-2H3,(H,36,39);8-13,19,22,24,27H,3-7,14-18H2,1-2H3,(H,32,35);4-11,24-25H,3,12-19H2,1-2H3,(H,30,32)/t28-,31+,32+;28-,29+,30+;22-,24+,27+;24-,25-,28+/m1110/s1
• InChIKey: MCPNKJIYRQQGGK-CJGUJCNYSA-N
• XLogP: 18.42
• TPSA: 354.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 44
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.77
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide?

The IUPAC name of 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide (CID 159527878) is 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide.

What is the SMILES notation for 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide?

The canonical SMILES for 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide is COc1ccc(-c2ccc(CC(=O)N[C@@H](CCC[C@@H]3C[C@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1.Cc1ccc([C@@H]2C[C@@]2(C)CCCS(=O)(=O)C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCOCC2)cc1.Cc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(-c3ncccn3)cc2)C(=O)N2CCN(C)CC2)cc1.Cc1ccc([C@@H]2C[C@H]2CCCCC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1.

What is the InChIKey of 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide?

The InChIKey is MCPNKJIYRQQGGK-CJGUJCNYSA-N. The full InChI is InChI=1S/C34H40FN3O5S.C33H41N5O2.C29H37Cl2N3O4S.C28H35FN2O5S/c1-43-30-16-12-26(13-17-30)25-8-6-24(7-9-25)22-33(39)36-32(34(40)37-18-20-38(21-19-37)44(2,41)42)5-3-4-28-23-31(28)27-10-14-29(35)15-11-27;1-24-9-11-25(12-10-24)29-23-28(29)7-4-3-5-8-30(33(40)38-21-19-37(2)20-22-38)36-32(39)27-15-13-26(14-16-27)31-34-17-6-18-35-31;1-20-8-10-21(11-9-20)24-18-22(24)6-4-3-5-7-27(32-28(35)23-12-13-25(30)26(31)19-23)29(36)33-14-16-34(17-15-33)39(2,37)38;1-20-4-6-21(7-5-20)24-18-28(24,2)12-3-17-37(34,35)19-25(27(33)31-13-15-36-16-14-31)30-26(32)22-8-10-23(29)11-9-22/h6-17,28,31-32H,3-5,18-23H2,1-2H3,(H,36,39);6,9-18,28-30H,3-5,7-8,19-23H2,1-2H3,(H,36,39);8-13,19,22,24,27H,3-7,14-18H2,1-2H3,(H,32,35);4-11,24-25H,3,12-19H2,1-2H3,(H,30,32)/t28-,31+,32+;28-,29+,30+;22-,24+,27+;24-,25-,28+/m1110/s1.

What are the key properties of 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide?

3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide has a molecular weight of 2286.77 g/mol, XLogP of 18.42, 44 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide;4-fluoro-N-[(2R)-3-[3-[(1R,2R)-1-methyl-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide;N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxoheptan-2-yl]-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 159527878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).