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

C26H25ClFN3O5S — CID 16741235

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
InChIKeyQBTQRXKLWHEJQY-AUSIDOKSSA-N
MW546.02 g/mol
LogP4.81
Rot. Bonds6

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

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 16741235) has the molecular formula C26H25ClFN3O5S and a molecular weight of 546.02 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
PubChem CID16741235
Molecular FormulaC26H25ClFN3O5S
Molecular Weight546.02 g/mol
Exact Mass545.12
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
InChIKeyQBTQRXKLWHEJQY-AUSIDOKSSA-N
XLogP4.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.02
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 16741235) is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is QBTQRXKLWHEJQY-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 546.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 16741235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).