(2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide

C25H21ClF3N3O4S — CID 16749190

IUPAC(2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(F)(F)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H21ClF3N3O4S/c1-37(35,36)22-5-3-2-4-18(22)15-6-11-20(19(27)12-15)31-23(33)21-13-25(28,29)14-32(21)24(34)30-17-9-7-16(26)8-10-17/h2-12,21H,13-14H2,1H3,(H,30,34)(H,31,33)/t21-/m1/s1
InChIKeyJEXAFZJMDHOQNW-OAQYLSRUSA-N
MW551.97 g/mol
LogP5.43
Rot. Bonds5

About (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide

(2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 16749190) has the molecular formula C25H21ClF3N3O4S and a molecular weight of 551.97 g/mol. Its IUPAC name is (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID16749190
Molecular FormulaC25H21ClF3N3O4S
Molecular Weight551.97 g/mol
Exact Mass551.09
IUPAC Name(2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(F)(F)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H21ClF3N3O4S/c1-37(35,36)22-5-3-2-4-18(22)15-6-11-20(19(27)12-15)31-23(33)21-13-25(28,29)14-32(21)24(34)30-17-9-7-16(26)8-10-17/h2-12,21H,13-14H2,1H3,(H,30,34)(H,31,33)/t21-/m1/s1
InChIKeyJEXAFZJMDHOQNW-OAQYLSRUSA-N
XLogP5.43
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.97
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 16749190) is (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(F)(F)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is JEXAFZJMDHOQNW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21ClF3N3O4S/c1-37(35,36)22-5-3-2-4-18(22)15-6-11-20(19(27)12-15)31-23(33)21-13-25(28,29)14-32(21)24(34)30-17-9-7-16(26)8-10-17/h2-12,21H,13-14H2,1H3,(H,30,34)(H,31,33)/t21-/m1/s1.
What are the key properties of (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide?
(2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 551.97 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-(4-chlorophenyl)-4,4-difluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 16749190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).