(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C26H23Cl2N3O4 — CID 40977674

About (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 40977674) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 40977674
• Molecular Formula: C26H23Cl2N3O4
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.11
• IUPAC Name: (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H23Cl2N3O4/c27-22-11-6-19(13-23(22)28)30-24(32)16-35-21-9-7-20(8-10-21)31-15-18(12-25(31)33)26(34)29-14-17-4-2-1-3-5-17/h1-11,13,18H,12,14-16H2,(H,29,34)(H,30,32)/t18-/m1/s1
• InChIKey: QXSGPTJJGLNPKU-GOSISDBHSA-N
• XLogP: 4.68
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 40977674) is (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is QXSGPTJJGLNPKU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c27-22-11-6-19(13-23(22)28)30-24(32)16-35-21-9-7-20(8-10-21)31-15-18(12-25(31)33)26(34)29-14-17-4-2-1-3-5-17/h1-11,13,18H,12,14-16H2,(H,29,34)(H,30,32)/t18-/m1/s1.

What are the key properties of (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?

(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 512.39 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40977674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).