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

C25H22ClF2N3O4S — CID 16749090

IUPAC(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@H](F)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H22ClF2N3O4S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(28)12-15)30-24(32)22-13-17(27)14-31(22)25(33)29-18-9-7-16(26)8-10-18/h2-12,17,22H,13-14H2,1H3,(H,29,33)(H,30,32)/t17-,22+/m0/s1
InChIKeyNXKSHXRRVMZPFR-HTAPYJJXSA-N
MW533.98 g/mol
LogP5.13
Rot. Bonds5

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

(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 16749090) has the molecular formula C25H22ClF2N3O4S and a molecular weight of 533.98 g/mol. Its IUPAC name is (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID16749090
Molecular FormulaC25H22ClF2N3O4S
Molecular Weight533.98 g/mol
Exact Mass533.10
IUPAC Name(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@H](F)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C25H22ClF2N3O4S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(28)12-15)30-24(32)22-13-17(27)14-31(22)25(33)29-18-9-7-16(26)8-10-18/h2-12,17,22H,13-14H2,1H3,(H,29,33)(H,30,32)/t17-,22+/m0/s1
InChIKeyNXKSHXRRVMZPFR-HTAPYJJXSA-N
XLogP5.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 16749090) is (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@H](F)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is NXKSHXRRVMZPFR-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H22ClF2N3O4S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(28)12-15)30-24(32)22-13-17(27)14-31(22)25(33)29-18-9-7-16(26)8-10-18/h2-12,17,22H,13-14H2,1H3,(H,29,33)(H,30,32)/t17-,22+/m0/s1.
What are the key properties of (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide?
(2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 533.98 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-N-(4-chlorophenyl)-4-fluoro-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 16749090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).