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

C22H25F4N3O3S — CID 24906191

IUPAC(3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@H](O)C2)c1
InChIInChI=1S/C22H25F4N3O3S/c1-15-13-28(21-6-5-16(23)11-20(21)22(24,25)26)9-10-29(15)33(31,32)19-4-2-3-17(12-19)27-8-7-18(30)14-27/h2-6,11-12,15,18,30H,7-10,13-14H2,1H3/t15-,18+/m1/s1
InChIKeyUYNLBQQMXURQEN-QAPCUYQASA-N
MW487.52 g/mol
LogP3.31
Rot. Bonds4

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

(3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol (PubChem CID 24906191) has the molecular formula C22H25F4N3O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol
PubChem CID24906191
Molecular FormulaC22H25F4N3O3S
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name(3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@H](O)C2)c1
InChIInChI=1S/C22H25F4N3O3S/c1-15-13-28(21-6-5-16(23)11-20(21)22(24,25)26)9-10-29(15)33(31,32)19-4-2-3-17(12-19)27-8-7-18(30)14-27/h2-6,11-12,15,18,30H,7-10,13-14H2,1H3/t15-,18+/m1/s1
InChIKeyUYNLBQQMXURQEN-QAPCUYQASA-N
XLogP3.31
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(4-methylpiperazin-1-yl)phenyl]sulfonyl}piperazine
CID 24906104
(2R)-1-{[3-(4-ethylpiperazin-1-yl)phenyl]sulfonyl}-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 24906105
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-1-{[3-(4-isopropylpiperazin-1-yl)phenyl]sulfonyl}-2-methylpiperazine
CID 24906106
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[(3-pyrrolidin-1-ylphenyl)sulfonyl]piperazine
CID 24906148
1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidin-3-ol
CID 24906149
(3R)-1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidin-3-ol
CID 24906190
1-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 24906193
4-[4-({(2R)-4-[4-Fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]morpholine
CID 44248094
(2R)-4-(3-Fluoro-4-(4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)morpholine
CID 44248334
1-(3-((R)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)pyrrolidine-2-carboxylic acid
CID 44568578
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-[(3-piperidin-1-ylphenyl)sulfonyl]piperazine
CID 24906102
4-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]morpholine
CID 24906103

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol (CID 24906191) is (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@H](O)C2)c1.
What is the InChIKey of (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol?
The InChIKey is UYNLBQQMXURQEN-QAPCUYQASA-N. The full InChI is InChI=1S/C22H25F4N3O3S/c1-15-13-28(21-6-5-16(23)11-20(21)22(24,25)26)9-10-29(15)33(31,32)19-4-2-3-17(12-19)27-8-7-18(30)14-27/h2-6,11-12,15,18,30H,7-10,13-14H2,1H3/t15-,18+/m1/s1.
What are the key properties of (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol?
(3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol has a molecular weight of 487.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidin-3-ol is sourced from PubChem (CID 24906191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).