2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate

C25H21Cl3F9NO4S — CID 19970068

About 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970068) has the molecular formula C25H21Cl3F9NO4S and a molecular weight of 708.85 g/mol. Its IUPAC name is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate
• PubChem CID: 19970068
• Molecular Formula: C25H21Cl3F9NO4S
• Molecular Weight: 708.85 g/mol
• Exact Mass: 707.01
• IUPAC Name: 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCC1(c2ccc(C(Cl)(Cl)Cl)c(C(F)(F)F)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C25H21Cl3F9NO4S/c1-43(40,41)42-7-5-21(15-2-3-18(22(26,27)28)19(12-15)25(35,36)37)4-6-38(13-21)20(39)10-14-8-16(23(29,30)31)11-17(9-14)24(32,33)34/h2-3,8-9,11-12H,4-7,10,13H2,1H3
• InChIKey: AYQKFMBCOSIRRX-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate?

The IUPAC name of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970068) is 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(C(Cl)(Cl)Cl)c(C(F)(F)F)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate?

The InChIKey is AYQKFMBCOSIRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3F9NO4S/c1-43(40,41)42-7-5-21(15-2-3-18(22(26,27)28)19(12-15)25(35,36)37)4-6-38(13-21)20(39)10-14-8-16(23(29,30)31)11-17(9-14)24(32,33)34/h2-3,8-9,11-12H,4-7,10,13H2,1H3.

What are the key properties of 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate?

2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 708.85 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-[4-(trichloromethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).