2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate

C27H31F6NO4S — CID 22866193

About 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate

2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866193) has the molecular formula C27H31F6NO4S and a molecular weight of 579.60 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate
• PubChem CID: 22866193
• Molecular Formula: C27H31F6NO4S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.19
• IUPAC Name: 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate
• SMILES: Cc1ccc(C)c([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1
• InChI: InChI=1S/C27H31F6NO4S/c1-18-6-7-19(2)23(12-18)25(9-11-38-39(3,36)37)8-4-5-10-34(17-25)24(35)15-20-13-21(26(28,29)30)16-22(14-20)27(31,32)33/h6-7,12-14,16H,4-5,8-11,15,17H2,1-3H3/t25-/m1/s1
• InChIKey: HLHVWJOQWGDETM-RUZDIDTESA-N
• XLogP: 6.20
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate?

The IUPAC name of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate (CID 22866193) is 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate is Cc1ccc(C)c([C@@]2(CCOS(C)(=O)=O)CCCCN(C(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)c1.

What is the InChIKey of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate?

The InChIKey is HLHVWJOQWGDETM-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31F6NO4S/c1-18-6-7-19(2)23(12-18)25(9-11-38-39(3,36)37)8-4-5-10-34(17-25)24(35)15-20-13-21(26(28,29)30)16-22(14-20)27(31,32)33/h6-7,12-14,16H,4-5,8-11,15,17H2,1-3H3/t25-/m1/s1.

What are the key properties of 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate?

2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate has a molecular weight of 579.60 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(2,5-dimethylphenyl)azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).