N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide

C21H22Cl3F3N2O2S — CID 58957019

About N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide

N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 58957019) has the molecular formula C21H22Cl3F3N2O2S and a molecular weight of 529.84 g/mol. Its IUPAC name is N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide
• PubChem CID: 58957019
• Molecular Formula: C21H22Cl3F3N2O2S
• Molecular Weight: 529.84 g/mol
• Exact Mass: 528.04
• IUPAC Name: N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide
• SMILES: O=S(=O)(CC(F)(F)F)NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C21H22Cl3F3N2O2S/c22-15-2-5-17(6-3-15)29-12-14(9-10-28-32(30,31)13-21(25,26)27)1-8-20(29)18-7-4-16(23)11-19(18)24/h2-7,11,14,20,28H,1,8-10,12-13H2/t14-,20-/m0/s1
• InChIKey: RPOSVTMTNSLTIK-XOBRGWDASA-N
• XLogP: 6.48
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.84
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide?

The IUPAC name of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide (CID 58957019) is N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide.

What is the SMILES notation for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide?

The canonical SMILES for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide?

The InChIKey is RPOSVTMTNSLTIK-XOBRGWDASA-N. The full InChI is InChI=1S/C21H22Cl3F3N2O2S/c22-15-2-5-17(6-3-15)29-12-14(9-10-28-32(30,31)13-21(25,26)27)1-8-20(29)18-7-4-16(23)11-19(18)24/h2-7,11,14,20,28H,1,8-10,12-13H2/t14-,20-/m0/s1.

What are the key properties of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide?

N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 529.84 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 58957019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).