3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide

C39H43Cl2N3O2S — CID 11193283

About 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide (PubChem CID 11193283) has the molecular formula C39H43Cl2N3O2S and a molecular weight of 688.77 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide
• PubChem CID: 11193283
• Molecular Formula: C39H43Cl2N3O2S
• Molecular Weight: 688.77 g/mol
• Exact Mass: 687.25
• IUPAC Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide
• SMILES: CC(C)Cc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C39H43Cl2N3O2S/c1-26(2)21-34-31(24-42)22-29-9-5-6-11-33(29)38(34)39(45)43(3)25-30(28-13-14-35(40)36(41)23-28)17-20-44-18-15-27(16-19-44)32-10-7-8-12-37(32)47(4)46/h5-14,22-23,26-27,30H,15-21,25H2,1-4H3/t30-,47+/m1/s1
• InChIKey: MRZCGYOVOILRJR-REVLRVEDSA-N
• XLogP: 9.08
• TPSA: 64.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	9.08
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-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide?

The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide (CID 11193283) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide.

What is the SMILES notation for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide?

The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide is CC(C)Cc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide?

The InChIKey is MRZCGYOVOILRJR-REVLRVEDSA-N. The full InChI is InChI=1S/C39H43Cl2N3O2S/c1-26(2)21-34-31(24-42)22-29-9-5-6-11-33(29)38(34)39(45)43(3)25-30(28-13-14-35(40)36(41)23-28)17-20-44-18-15-27(16-19-44)32-10-7-8-12-37(32)47(4)46/h5-14,22-23,26-27,30H,15-21,25H2,1-4H3/t30-,47+/m1/s1.

What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide?

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide has a molecular weight of 688.77 g/mol, XLogP of 9.08, 11 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-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-(2-methylpropyl)naphthalene-1-carboxamide is sourced from PubChem (CID 11193283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).