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

C26H23Cl2N3O4 — CID 126156409

IUPAC(3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C26H23Cl2N3O4/c27-21-7-4-8-22(25(21)28)30-23(32)16-35-20-11-9-19(10-12-20)31-15-18(13-24(31)33)26(34)29-14-17-5-2-1-3-6-17/h1-12,18H,13-16H2,(H,29,34)(H,30,32)/t18-/m0/s1
InChIKeyAHXTUZPXSQVRDX-SFHVURJKSA-N
MW512.39 g/mol
LogP4.68
Rot. Bonds8

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

(3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 126156409) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID126156409
Molecular FormulaC26H23Cl2N3O4
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC Name(3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C26H23Cl2N3O4/c27-21-7-4-8-22(25(21)28)30-23(32)16-35-20-11-9-19(10-12-20)31-15-18(13-24(31)33)26(34)29-14-17-5-2-1-3-6-17/h1-12,18H,13-16H2,(H,29,34)(H,30,32)/t18-/m0/s1
InChIKeyAHXTUZPXSQVRDX-SFHVURJKSA-N
XLogP4.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124583940
(3R)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126162227
(3R)-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 124631144
(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40977674
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124579857
(3R)-N-[(4-chlorophenyl)methyl]-5-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 126134009
(3R)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582438
(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582439
(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582044
(3R)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582043
(3R)-N-benzyl-1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126170146
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126163592

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 126156409) is (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AHXTUZPXSQVRDX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c27-21-7-4-8-22(25(21)28)30-23(32)16-35-20-11-9-19(10-12-20)31-15-18(13-24(31)33)26(34)29-14-17-5-2-1-3-6-17/h1-12,18H,13-16H2,(H,29,34)(H,30,32)/t18-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-benzyl-1-[4-[2-(2,3-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 (3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 126156409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).