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

C35H35Cl2F3N2O2S — CID 57022793

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide (PubChem CID 57022793) has the molecular formula C35H35Cl2F3N2O2S and a molecular weight of 675.64 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide
• PubChem CID: 57022793
• Molecular Formula: C35H35Cl2F3N2O2S
• Molecular Weight: 675.64 g/mol
• Exact Mass: 674.17
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide
• SMILES: CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc2ccccc12
• InChI: InChI=1S/C35H35Cl2F3N2O2S/c1-41(34(43)30-21-27(35(38,39)40)19-25-7-3-4-8-28(25)30)22-26(24-11-12-31(36)32(37)20-24)15-18-42-16-13-23(14-17-42)29-9-5-6-10-33(29)45(2)44/h3-12,19-21,23,26H,13-18,22H2,1-2H3/t26-,45+/m1/s1
• InChIKey: BNRSRJKHXKYDQR-AQSZECPKSA-N
• XLogP: 9.03
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide (CID 57022793) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide.

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

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc2ccccc12.

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

The InChIKey is BNRSRJKHXKYDQR-AQSZECPKSA-N. The full InChI is InChI=1S/C35H35Cl2F3N2O2S/c1-41(34(43)30-21-27(35(38,39)40)19-25-7-3-4-8-28(25)30)22-26(24-11-12-31(36)32(37)20-24)15-18-42-16-13-23(14-17-42)29-9-5-6-10-33(29)45(2)44/h3-12,19-21,23,26H,13-18,22H2,1-2H3/t26-,45+/m1/s1.

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide has a molecular weight of 675.64 g/mol, XLogP of 9.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 57022793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).