[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride

C20H22ClF4NO3S — CID 155434307

IUPAC[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC(C(c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)[C@H]1CCCN1.Cl
InChIInChI=1S/C20H21F4NO3S.ClH/c1-29(26,27)28-19(17-6-3-11-25-17)18(13-7-9-16(21)10-8-13)14-4-2-5-15(12-14)20(22,23)24;/h2,4-5,7-10,12,17-19,25H,3,6,11H2,1H3;1H/t17-,18?,19?;/m1./s1
InChIKeyOPOJBYDBMVQGCB-SZFIPDBASA-N
MW467.91 g/mol
LogP4.49
Rot. Bonds6

About [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride

[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride (PubChem CID 155434307) has the molecular formula C20H22ClF4NO3S and a molecular weight of 467.91 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride
PubChem CID155434307
Molecular FormulaC20H22ClF4NO3S
Molecular Weight467.91 g/mol
Exact Mass467.09
IUPAC Name[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC(C(c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)[C@H]1CCCN1.Cl
InChIInChI=1S/C20H21F4NO3S.ClH/c1-29(26,27)28-19(17-6-3-11-25-17)18(13-7-9-16(21)10-8-13)14-4-2-5-15(12-14)20(22,23)24;/h2,4-5,7-10,12,17-19,25H,3,6,11H2,1H3;1H/t17-,18?,19?;/m1./s1
InChIKeyOPOJBYDBMVQGCB-SZFIPDBASA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.49
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride?
The IUPAC name of [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride (CID 155434307) is [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride?
The canonical SMILES for [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride is CS(=O)(=O)OC(C(c1ccc(F)cc1)c1cccc(C(F)(F)F)c1)[C@H]1CCCN1.Cl.
What is the InChIKey of [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride?
The InChIKey is OPOJBYDBMVQGCB-SZFIPDBASA-N. The full InChI is InChI=1S/C20H21F4NO3S.ClH/c1-29(26,27)28-19(17-6-3-11-25-17)18(13-7-9-16(21)10-8-13)14-4-2-5-15(12-14)20(22,23)24;/h2,4-5,7-10,12,17-19,25H,3,6,11H2,1H3;1H/t17-,18?,19?;/m1./s1.
What are the key properties of [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride?
[2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride has a molecular weight of 467.91 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1-[(2R)-pyrrolidin-2-yl]-2-[3-(trifluoromethyl)phenyl]ethyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 155434307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).