methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate

C24H27F4N3O4S — CID 24906192

IUPACmethyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1
InChIInChI=1S/C24H27F4N3O4S/c1-16-14-30(22-7-6-18(25)12-21(22)24(26,27)28)10-11-31(16)36(33,34)20-5-3-4-19(13-20)29-9-8-17(15-29)23(32)35-2/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3/t16-,17?/m1/s1
InChIKeyWIAOEHXPHMNOKO-TZHYSIJRSA-N
MW529.56 g/mol
LogP3.74
Rot. Bonds5

About methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate

methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate (PubChem CID 24906192) has the molecular formula C24H27F4N3O4S and a molecular weight of 529.56 g/mol. Its IUPAC name is methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate
PubChem CID24906192
Molecular FormulaC24H27F4N3O4S
Molecular Weight529.56 g/mol
Exact Mass529.17
IUPAC Namemethyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1
InChIInChI=1S/C24H27F4N3O4S/c1-16-14-30(22-7-6-18(25)12-21(22)24(26,27)28)10-11-31(16)36(33,34)20-5-3-4-19(13-20)29-9-8-17(15-29)23(32)35-2/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3/t16-,17?/m1/s1
InChIKeyWIAOEHXPHMNOKO-TZHYSIJRSA-N
XLogP3.74
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate (CID 24906192) is methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1.
What is the InChIKey of methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate?
The InChIKey is WIAOEHXPHMNOKO-TZHYSIJRSA-N. The full InChI is InChI=1S/C24H27F4N3O4S/c1-16-14-30(22-7-6-18(25)12-21(22)24(26,27)28)10-11-31(16)36(33,34)20-5-3-4-19(13-20)29-9-8-17(15-29)23(32)35-2/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate?
methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 24906192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).