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

C23H21ClF7NO4S — CID 19970093

IUPAC2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C23H21ClF7NO4S/c1-37(34,35)36-10-8-21(14-5-6-16(22(26,27)28)17(11-14)23(29,30)31)7-9-32(13-21)20(33)12-15-18(24)3-2-4-19(15)25/h2-6,11H,7-10,12-13H2,1H3
InChIKeyXOCLREBLTWSCIE-UHFFFAOYSA-N
MW575.93 g/mol
LogP5.60
Rot. Bonds7

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

2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 19970093) has the molecular formula C23H21ClF7NO4S and a molecular weight of 575.93 g/mol. Its IUPAC name is 2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID19970093
Molecular FormulaC23H21ClF7NO4S
Molecular Weight575.93 g/mol
Exact Mass575.08
IUPAC Name2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C23H21ClF7NO4S/c1-37(34,35)36-10-8-21(14-5-6-16(22(26,27)28)17(11-14)23(29,30)31)7-9-32(13-21)20(33)12-15-18(24)3-2-4-19(15)25/h2-6,11H,7-10,12-13H2,1H3
InChIKeyXOCLREBLTWSCIE-UHFFFAOYSA-N
XLogP5.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.93
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate (CID 19970093) is 2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is XOCLREBLTWSCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF7NO4S/c1-37(34,35)36-10-8-21(14-5-6-16(22(26,27)28)17(11-14)23(29,30)31)7-9-32(13-21)20(33)12-15-18(24)3-2-4-19(15)25/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of 2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate?
2-[3-[3,4-bis(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 575.93 g/mol, XLogP of 5.60, 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(trifluoromethyl)phenyl]-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 19970093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).