(2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride

C25H23ClF6N2O — CID 86626962

About (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride

(2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride (PubChem CID 86626962) has the molecular formula C25H23ClF6N2O and a molecular weight of 516.91 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
• PubChem CID: 86626962
• Molecular Formula: C25H23ClF6N2O
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.14
• IUPAC Name: (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
• SMILES: Cc1ccc(N(CCc2c(F)cc(C(F)(F)F)c(F)c2F)C(=O)[C@@H](N)c2ccccc2)cc1C.Cl
• InChI: InChI=1S/C25H22F6N2O.ClH/c1-14-8-9-17(12-15(14)2)33(24(34)23(32)16-6-4-3-5-7-16)11-10-18-20(26)13-19(25(29,30)31)22(28)21(18)27;/h3-9,12-13,23H,10-11,32H2,1-2H3;1H/t23-;/m0./s1
• InChIKey: AOHOGUQNSRXVBH-BQAIUKQQSA-N
• XLogP: 6.44
• TPSA: 46.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride?

The IUPAC name of (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride (CID 86626962) is (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride.

What is the SMILES notation for (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride?

The canonical SMILES for (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride is Cc1ccc(N(CCc2c(F)cc(C(F)(F)F)c(F)c2F)C(=O)[C@@H](N)c2ccccc2)cc1C.Cl.

What is the InChIKey of (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride?

The InChIKey is AOHOGUQNSRXVBH-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H22F6N2O.ClH/c1-14-8-9-17(12-15(14)2)33(24(34)23(32)16-6-4-3-5-7-16)11-10-18-20(26)13-19(25(29,30)31)22(28)21(18)27;/h3-9,12-13,23H,10-11,32H2,1-2H3;1H/t23-;/m0./s1.

What are the key properties of (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride?

(2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride has a molecular weight of 516.91 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-(3,4-dimethylphenyl)-2-phenyl-N-[2-[2,3,6-trifluoro-4-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 86626962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).