(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C23H26ClN3O4 — CID 42562427

IUPAC(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1
InChIInChI=1S/C23H26ClN3O4/c1-15(2)12-25-23(30)16-10-22(29)27(13-16)19-6-8-20(9-7-19)31-14-21(28)26-18-5-3-4-17(24)11-18/h3-9,11,15-16H,10,12-14H2,1-2H3,(H,25,30)(H,26,28)/t16-/m0/s1
InChIKeyYJCPQXOFKPKJKS-INIZCTEOSA-N
MW443.93 g/mol
LogP3.48
Rot. Bonds8

About (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42562427) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42562427
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1
InChIInChI=1S/C23H26ClN3O4/c1-15(2)12-25-23(30)16-10-22(29)27(13-16)19-6-8-20(9-7-19)31-14-21(28)26-18-5-3-4-17(24)11-18/h3-9,11,15-16H,10,12-14H2,1-2H3,(H,25,30)(H,26,28)/t16-/m0/s1
InChIKeyYJCPQXOFKPKJKS-INIZCTEOSA-N
XLogP3.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 124603409
(3R)-1-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 8007901
1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 23819271
(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 40580732
(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 124631458
(3R)-N-(2-methylpropyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 124631374
(3R)-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 126129408
(3R)-N-(3-chlorophenyl)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 2197777
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124579857
(3S)-1-(4-chlorophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 774264
[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493074

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 42562427) is (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1.
What is the InChIKey of (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YJCPQXOFKPKJKS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-15(2)12-25-23(30)16-10-22(29)27(13-16)19-6-8-20(9-7-19)31-14-21(28)26-18-5-3-4-17(24)11-18/h3-9,11,15-16H,10,12-14H2,1-2H3,(H,25,30)(H,26,28)/t16-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 443.93 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42562427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).