2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate

C25H25ClF7NO4S — CID 22866197

About 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate

2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate (PubChem CID 22866197) has the molecular formula C25H25ClF7NO4S and a molecular weight of 603.98 g/mol. Its IUPAC name is 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate
• PubChem CID: 22866197
• Molecular Formula: C25H25ClF7NO4S
• Molecular Weight: 603.98 g/mol
• Exact Mass: 603.11
• IUPAC Name: 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCC[C@]1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCCCN(C(=O)Cc2c(F)cccc2Cl)C1
• InChI: InChI=1S/C25H25ClF7NO4S/c1-39(36,37)38-12-10-23(16-7-8-18(24(28,29)30)19(13-16)25(31,32)33)9-2-3-11-34(15-23)22(35)14-17-20(26)5-4-6-21(17)27/h4-8,13H,2-3,9-12,14-15H2,1H3/t23-/m1/s1
• InChIKey: NBULIWXSCYQSCR-HSZRJFAPSA-N
• XLogP: 6.38
• 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	603.98
LogP ≤ 5	6.38
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)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate?

The IUPAC name of 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate (CID 22866197) is 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@]1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCCCN(C(=O)Cc2c(F)cccc2Cl)C1.

What is the InChIKey of 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate?

The InChIKey is NBULIWXSCYQSCR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClF7NO4S/c1-39(36,37)38-12-10-23(16-7-8-18(24(28,29)30)19(13-16)25(31,32)33)9-2-3-11-34(15-23)22(35)14-17-20(26)5-4-6-21(17)27/h4-8,13H,2-3,9-12,14-15H2,1H3/t23-/m1/s1.

What are the key properties of 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate?

2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate has a molecular weight of 603.98 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]azepan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 22866197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).