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

C25H21Cl6F6NO4S — CID 19970081

IUPAC2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H21Cl6F6NO4S/c1-43(40,41)42-7-5-21(15-2-3-18(22(26,27)28)19(12-15)23(29,30)31)4-6-38(13-21)20(39)10-14-8-16(24(32,33)34)11-17(9-14)25(35,36)37/h2-3,8-9,11-12H,4-7,10,13H2,1H3
InChIKeyDGZCZJYHTCXBON-UHFFFAOYSA-N
MW758.22 g/mol
LogP8.46
Rot. Bonds7

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

2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970081) has the molecular formula C25H21Cl6F6NO4S and a molecular weight of 758.22 g/mol. Its IUPAC name is 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970081
Molecular FormulaC25H21Cl6F6NO4S
Molecular Weight758.22 g/mol
Exact Mass754.92
IUPAC Name2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H21Cl6F6NO4S/c1-43(40,41)42-7-5-21(15-2-3-18(22(26,27)28)19(12-15)23(29,30)31)4-6-38(13-21)20(39)10-14-8-16(24(32,33)34)11-17(9-14)25(35,36)37/h2-3,8-9,11-12H,4-7,10,13H2,1H3
InChIKeyDGZCZJYHTCXBON-UHFFFAOYSA-N
XLogP8.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.22
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970081) is 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(C(Cl)(Cl)Cl)c(C(Cl)(Cl)Cl)c2)CCN(C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is DGZCZJYHTCXBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl6F6NO4S/c1-43(40,41)42-7-5-21(15-2-3-18(22(26,27)28)19(12-15)23(29,30)31)4-6-38(13-21)20(39)10-14-8-16(24(32,33)34)11-17(9-14)25(35,36)37/h2-3,8-9,11-12H,4-7,10,13H2,1H3.
What are the key properties of 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate?
2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 758.22 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,4-bis(trichloromethyl)phenyl]-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).