3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide

C35H35Cl2N3O3S — CID 11017711

About 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide (PubChem CID 11017711) has the molecular formula C35H35Cl2N3O3S and a molecular weight of 648.66 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide
• PubChem CID: 11017711
• Molecular Formula: C35H35Cl2N3O3S
• Molecular Weight: 648.66 g/mol
• Exact Mass: 647.18
• IUPAC Name: 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide
• SMILES: CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(O)ccc12
• InChI: InChI=1S/C35H35Cl2N3O3S/c1-39(35(42)31-18-23(21-38)17-27-19-28(41)8-9-29(27)31)22-26(25-7-10-32(36)33(37)20-25)13-16-40-14-11-24(12-15-40)30-5-3-4-6-34(30)44(2)43/h3-10,17-20,24,26,41H,11-16,22H2,1-2H3/t26-,44+/m1/s1
• InChIKey: IPBZQWXSDJUPGF-RQWLYIOSSA-N
• XLogP: 7.59
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-6-hydroxy-N-methylnaphthalene-1-carboxamide?

The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide (CID 11017711) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-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]-6-hydroxy-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2cc(O)ccc12.

What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide?

The InChIKey is IPBZQWXSDJUPGF-RQWLYIOSSA-N. The full InChI is InChI=1S/C35H35Cl2N3O3S/c1-39(35(42)31-18-23(21-38)17-27-19-28(41)8-9-29(27)31)22-26(25-7-10-32(36)33(37)20-25)13-16-40-14-11-24(12-15-40)30-5-3-4-6-34(30)44(2)43/h3-10,17-20,24,26,41H,11-16,22H2,1-2H3/t26-,44+/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]-6-hydroxy-N-methylnaphthalene-1-carboxamide?

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 648.66 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 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-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 11017711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).