[(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol

C23H27F4N3O3S — CID 57418348

IUPAC[(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC[C@H]2CO)c1
InChIInChI=1S/C23H27F4N3O3S/c1-16-14-28(22-8-7-17(24)12-21(22)23(25,26)27)10-11-30(16)34(32,33)20-6-2-4-18(13-20)29-9-3-5-19(29)15-31/h2,4,6-8,12-13,16,19,31H,3,5,9-11,14-15H2,1H3/t16-,19+/m1/s1
InChIKeyYWXUJHACRNCORY-APWZRJJASA-N
MW501.55 g/mol
LogP3.70
Rot. Bonds5

About [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol (PubChem CID 57418348) has the molecular formula C23H27F4N3O3S and a molecular weight of 501.55 g/mol. Its IUPAC name is [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol
PubChem CID57418348
Molecular FormulaC23H27F4N3O3S
Molecular Weight501.55 g/mol
Exact Mass501.17
IUPAC Name[(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC[C@H]2CO)c1
InChIInChI=1S/C23H27F4N3O3S/c1-16-14-28(22-8-7-17(24)12-21(22)23(25,26)27)10-11-30(16)34(32,33)20-6-2-4-18(13-20)29-9-3-5-19(29)15-31/h2,4,6-8,12-13,16,19,31H,3,5,9-11,14-15H2,1H3/t16-,19+/m1/s1
InChIKeyYWXUJHACRNCORY-APWZRJJASA-N
XLogP3.70
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol (CID 57418348) is [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC[C@H]2CO)c1.
What is the InChIKey of [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol?
The InChIKey is YWXUJHACRNCORY-APWZRJJASA-N. The full InChI is InChI=1S/C23H27F4N3O3S/c1-16-14-28(22-8-7-17(24)12-21(22)23(25,26)27)10-11-30(16)34(32,33)20-6-2-4-18(13-20)29-9-3-5-19(29)15-31/h2,4,6-8,12-13,16,19,31H,3,5,9-11,14-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol has a molecular weight of 501.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 57418348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).