3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline

C21H21ClF2N4O2S — CID 90404246

IUPAC3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](CNc3ccc(F)c(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21ClF2N4O2S/c1-27-12-21(26-13-27)31(29,30)28-10-15(9-25-17-6-7-20(24)19(22)8-17)18(11-28)14-2-4-16(23)5-3-14/h2-8,12-13,15,18,25H,9-11H2,1H3/t15-,18+/m1/s1
InChIKeyRYTJVGMLYVPZKZ-QAPCUYQASA-N
MW466.94 g/mol
LogP3.87
Rot. Bonds6

About 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline

3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline (PubChem CID 90404246) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline
PubChem CID90404246
Molecular FormulaC21H21ClF2N4O2S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](CNc3ccc(F)c(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21ClF2N4O2S/c1-27-12-21(26-13-27)31(29,30)28-10-15(9-25-17-6-7-20(24)19(22)8-17)18(11-28)14-2-4-16(23)5-3-14/h2-8,12-13,15,18,25H,9-11H2,1H3/t15-,18+/m1/s1
InChIKeyRYTJVGMLYVPZKZ-QAPCUYQASA-N
XLogP3.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline (CID 90404246) is 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline is Cn1cnc(S(=O)(=O)N2C[C@@H](CNc3ccc(F)c(Cl)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline?
The InChIKey is RYTJVGMLYVPZKZ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-27-12-21(26-13-27)31(29,30)28-10-15(9-25-17-6-7-20(24)19(22)8-17)18(11-28)14-2-4-16(23)5-3-14/h2-8,12-13,15,18,25H,9-11H2,1H3/t15-,18+/m1/s1.
What are the key properties of 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline?
3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline has a molecular weight of 466.94 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]aniline is sourced from PubChem (CID 90404246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).