2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate

C22H19Cl2F6NO4S — CID 11261695

IUPAC2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19Cl2F6NO4S/c1-36(33,34)35-5-4-20(14-2-3-17(23)18(24)9-14)10-19(32)31(12-20)11-13-6-15(21(25,26)27)8-16(7-13)22(28,29)30/h2-3,6-9H,4-5,10-12H2,1H3
InChIKeyBWOSZEQVZMRURR-UHFFFAOYSA-N
MW578.36 g/mol
LogP6.07
Rot. Bonds7

About 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate

2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 11261695) has the molecular formula C22H19Cl2F6NO4S and a molecular weight of 578.36 g/mol. Its IUPAC name is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID11261695
Molecular FormulaC22H19Cl2F6NO4S
Molecular Weight578.36 g/mol
Exact Mass577.03
IUPAC Name2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H19Cl2F6NO4S/c1-36(33,34)35-5-4-20(14-2-3-17(23)18(24)9-14)10-19(32)31(12-20)11-13-6-15(21(25,26)27)8-16(7-13)22(28,29)30/h2-3,6-9H,4-5,10-12H2,1H3
InChIKeyBWOSZEQVZMRURR-UHFFFAOYSA-N
XLogP6.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.36
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-(3,4-dichlorophenyl)-4-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
CID 11387686
[3-[4-(3,4-Dichlorophenyl)-3,5-bis(trifluoromethyl)phenyl]-2-(5-oxopyrrolidin-3-yl)propyl] methanesulfonate
CID 17820792
2-[3-(3,4-Dichloro-phenyl)-1-(3,5-bis-(trifluoromethyl)-benzoyl)-pyrrolidin-3-yl]-ethanol
CID 18333361
N-[[3,5-bis-(trifluoromethyl)phenyl]methyl]-3,4-dichloro-beta-(2-hydroxyethyl)-N-methyl-benzenepropanamide
CID 19029400
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970032
2-[1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970050
2-[1-[2-[3,5-Bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970079
2-[1-[2-(2-Chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970140
2-[(3R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866177
2-[(3S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-3-(3,4-dichlorophenyl)azepan-3-yl]ethyl methanesulfonate
CID 22866204
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 22870249
2-[(3S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-(3-chlorophenyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 22870250

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate (CID 11261695) is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is BWOSZEQVZMRURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F6NO4S/c1-36(33,34)35-5-4-20(14-2-3-17(23)18(24)9-14)10-19(32)31(12-20)11-13-6-15(21(25,26)27)8-16(7-13)22(28,29)30/h2-3,6-9H,4-5,10-12H2,1H3.
What are the key properties of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate?
2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 578.36 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 11261695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).