N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide

C55H73ClF2N6O4S — CID 159097138

About N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide

N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide (PubChem CID 159097138) has the molecular formula C55H73ClF2N6O4S and a molecular weight of 987.74 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide.

Molecular Properties

• Compound Name: N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide
• PubChem CID: 159097138
• Molecular Formula: C55H73ClF2N6O4S
• Molecular Weight: 987.74 g/mol
• Exact Mass: 986.51
• IUPAC Name: N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide
• SMILES: CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCc2ccc(F)cc2F)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCSCc3ccccc3)CC2)c1
• InChI: InChI=1S/C29H41N3O2S.C26H32ClF2N3O2/c1-23-8-7-11-25(20-23)21-29(32(2)3)16-14-26(15-17-29)31-28(34)13-12-27(33)30-18-19-35-22-24-9-5-4-6-10-24;1-32(2)26(16-18-4-3-5-20(27)14-18)12-10-22(11-13-26)31-25(34)9-8-24(33)30-17-19-6-7-21(28)15-23(19)29/h4-11,20,26H,12-19,21-22H2,1-3H3,(H,30,33)(H,31,34);3-7,14-15,22H,8-13,16-17H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: KCURSFLHFJCNCO-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.74
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide?

The IUPAC name of N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide (CID 159097138) is N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide.

What is the SMILES notation for N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide?

The canonical SMILES for N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide is CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCc2ccc(F)cc2F)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCSCc3ccccc3)CC2)c1.

What is the InChIKey of N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide?

The InChIKey is KCURSFLHFJCNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2S.C26H32ClF2N3O2/c1-23-8-7-11-25(20-23)21-29(32(2)3)16-14-26(15-17-29)31-28(34)13-12-27(33)30-18-19-35-22-24-9-5-4-6-10-24;1-32(2)26(16-18-4-3-5-20(27)14-18)12-10-22(11-13-26)31-25(34)9-8-24(33)30-17-19-6-7-21(28)15-23(19)29/h4-11,20,26H,12-19,21-22H2,1-3H3,(H,30,33)(H,31,34);3-7,14-15,22H,8-13,16-17H2,1-2H3,(H,30,33)(H,31,34).

What are the key properties of N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide?

N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide has a molecular weight of 987.74 g/mol, XLogP of 9.34, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide is sourced from PubChem (CID 159097138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).