3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C36H37Cl2N3O3S — CID 18715637

About 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 18715637) has the molecular formula C36H37Cl2N3O3S and a molecular weight of 662.68 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
• PubChem CID: 18715637
• Molecular Formula: C36H37Cl2N3O3S
• Molecular Weight: 662.68 g/mol
• Exact Mass: 661.19
• IUPAC Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
• SMILES: COc1cc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)ccc1S(C)=O
• InChI: InChI=1S/C36H37Cl2N3O3S/c1-40(36(42)31-19-24(22-39)18-28-6-4-5-7-30(28)31)23-29(26-8-10-32(37)33(38)20-26)14-17-41-15-12-25(13-16-41)27-9-11-35(45(3)43)34(21-27)44-2/h4-11,18-21,25,29H,12-17,23H2,1-3H3/t29-,45?/m1/s1
• InChIKey: DPMVIXVTKSNAQJ-ACEGEKQZSA-N
• XLogP: 7.89
• TPSA: 73.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.68
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 18715637) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

What is the SMILES notation for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is COc1cc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)ccc1S(C)=O.

What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The InChIKey is DPMVIXVTKSNAQJ-ACEGEKQZSA-N. The full InChI is InChI=1S/C36H37Cl2N3O3S/c1-40(36(42)31-19-24(22-39)18-28-6-4-5-7-30(28)31)23-29(26-8-10-32(37)33(38)20-26)14-17-41-15-12-25(13-16-41)27-9-11-35(45(3)43)34(21-27)44-2/h4-11,18-21,25,29H,12-17,23H2,1-3H3/t29-,45?/m1/s1.

What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 662.68 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 18715637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).