3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C35H34Cl2FN3O2S — CID 11039555

About 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 11039555) has the molecular formula C35H34Cl2FN3O2S and a molecular weight of 650.65 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
• PubChem CID: 11039555
• Molecular Formula: C35H34Cl2FN3O2S
• Molecular Weight: 650.65 g/mol
• Exact Mass: 649.17
• IUPAC Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
• SMILES: CN(C[C@@H](CCN1CCC(c2cc(F)ccc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
• InChI: InChI=1S/C35H34Cl2FN3O2S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-27(25-7-9-32(36)33(37)19-25)13-16-41-14-11-24(12-15-41)30-20-28(38)8-10-34(30)44(2)43/h3-10,17-20,24,27H,11-16,22H2,1-2H3/t27-,44?/m1/s1
• InChIKey: BUMLVEIKMGCMCT-OCADTDOJSA-N
• XLogP: 8.02
• TPSA: 64.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.65
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 11039555) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-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-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2cc(F)ccc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.

What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

The InChIKey is BUMLVEIKMGCMCT-OCADTDOJSA-N. The full InChI is InChI=1S/C35H34Cl2FN3O2S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-27(25-7-9-32(36)33(37)19-25)13-16-41-14-11-24(12-15-41)30-20-28(38)8-10-34(30)44(2)43/h3-10,17-20,24,27H,11-16,22H2,1-2H3/t27-,44?/m1/s1.

What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 650.65 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 11039555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).