4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide

C28H26Cl2F3N3O3S — CID 68779818

About 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide

4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide (PubChem CID 68779818) has the molecular formula C28H26Cl2F3N3O3S and a molecular weight of 612.50 g/mol. Its IUPAC name is 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide.

Molecular Properties

• Compound Name: 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
• PubChem CID: 68779818
• Molecular Formula: C28H26Cl2F3N3O3S
• Molecular Weight: 612.50 g/mol
• Exact Mass: 611.10
• IUPAC Name: 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
• SMILES: CS(=O)(=O)c1ccc(-c2ccc([C@H](NC(CC(Cl)Cl)C(=O)NC(C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H26Cl2F3N3O3S/c1-40(38,39)23-13-11-20(12-14-23)19-7-9-21(10-8-19)26(28(31,32)33)36-24(16-25(29)30)27(37)35-22(17-34)15-18-5-3-2-4-6-18/h2-14,22,24-26,36H,15-16H2,1H3,(H,35,37)/t22?,24?,26-/m0/s1
• InChIKey: UULSCOLFHVNVPK-GNCHDMCWSA-N
• XLogP: 5.76
• TPSA: 99.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide?

The IUPAC name of 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide (CID 68779818) is 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide.

What is the SMILES notation for 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide?

The canonical SMILES for 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide is CS(=O)(=O)c1ccc(-c2ccc([C@H](NC(CC(Cl)Cl)C(=O)NC(C#N)Cc3ccccc3)C(F)(F)F)cc2)cc1.

What is the InChIKey of 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide?

The InChIKey is UULSCOLFHVNVPK-GNCHDMCWSA-N. The full InChI is InChI=1S/C28H26Cl2F3N3O3S/c1-40(38,39)23-13-11-20(12-14-23)19-7-9-21(10-8-19)26(28(31,32)33)36-24(16-25(29)30)27(37)35-22(17-34)15-18-5-3-2-4-6-18/h2-14,22,24-26,36H,15-16H2,1H3,(H,35,37)/t22?,24?,26-/m0/s1.

What are the key properties of 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide?

4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide has a molecular weight of 612.50 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide is sourced from PubChem (CID 68779818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).