(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

C25H23F2N3O5S — CID 58619595

IUPAC(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C25H23F2N3O5S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(27)12-15)29-24(32)22-13-18(31)14-30(22)25(33)28-17-9-7-16(26)8-10-17/h2-12,18,22,31H,13-14H2,1H3,(H,28,33)(H,29,32)/t18-,22-/m1/s1
InChIKeyPDEJQZAMNJMRAN-XMSQKQJNSA-N
MW515.54 g/mol
LogP3.64
Rot. Bonds5

About (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 58619595) has the molecular formula C25H23F2N3O5S and a molecular weight of 515.54 g/mol. Its IUPAC name is (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID58619595
Molecular FormulaC25H23F2N3O5S
Molecular Weight515.54 g/mol
Exact Mass515.13
IUPAC Name(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C25H23F2N3O5S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(27)12-15)29-24(32)22-13-18(31)14-30(22)25(33)28-17-9-7-16(26)8-10-17/h2-12,18,22,31H,13-14H2,1H3,(H,28,33)(H,29,32)/t18-,22-/m1/s1
InChIKeyPDEJQZAMNJMRAN-XMSQKQJNSA-N
XLogP3.64
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 16749090
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026059
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-(methylamino)pyrrolidine-1,2-dicarboxamide
CID 68807826
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026105
(2R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-oxopyrrolidine-1,2-dicarboxamide
CID 16749189
1-N-(4-chlorophenyl)-5-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-formylpyrazolidine-1,5-dicarboxamide
CID 91608323
2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 21025982
1-N-(3,4-difluorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21025983
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methoxyphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 59768199
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 72812814
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11352019
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11260412

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 58619595) is (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)c(F)c1.
What is the InChIKey of (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is PDEJQZAMNJMRAN-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H23F2N3O5S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(27)12-15)29-24(32)22-13-18(31)14-30(22)25(33)28-17-9-7-16(26)8-10-17/h2-12,18,22,31H,13-14H2,1H3,(H,28,33)(H,29,32)/t18-,22-/m1/s1.
What are the key properties of (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 515.54 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-N-(4-fluorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 58619595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).