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

C23H25F4N3O4S — CID 24906193

IUPAC1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C23H25F4N3O4S/c1-15-13-29(21-6-5-17(24)11-20(21)23(25,26)27)9-10-30(15)35(33,34)19-4-2-3-18(12-19)28-8-7-16(14-28)22(31)32/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,31,32)/t15-,16?/m1/s1
InChIKeyJBRZAADBTXLKHT-AAFJCEBUSA-N
MW515.53 g/mol
LogP3.65
Rot. Bonds5

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

1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 24906193) has the molecular formula C23H25F4N3O4S and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid
PubChem CID24906193
Molecular FormulaC23H25F4N3O4S
Molecular Weight515.53 g/mol
Exact Mass515.15
IUPAC Name1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C23H25F4N3O4S/c1-15-13-29(21-6-5-17(24)11-20(21)23(25,26)27)9-10-30(15)35(33,34)19-4-2-3-18(12-19)28-8-7-16(14-28)22(31)32/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,31,32)/t15-,16?/m1/s1
InChIKeyJBRZAADBTXLKHT-AAFJCEBUSA-N
XLogP3.65
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid (CID 24906193) is 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JBRZAADBTXLKHT-AAFJCEBUSA-N. The full InChI is InChI=1S/C23H25F4N3O4S/c1-15-13-29(21-6-5-17(24)11-20(21)23(25,26)27)9-10-30(15)35(33,34)19-4-2-3-18(12-19)28-8-7-16(14-28)22(31)32/h2-6,11-12,15-16H,7-10,13-14H2,1H3,(H,31,32)/t15-,16?/m1/s1.
What are the key properties of 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid?
1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 515.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 24906193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).