(2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide

C21H18Cl4N2O3 — CID 159682007

IUPAC(2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide
SMILESO=C(CCCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl4N2O3/c22-13-5-4-12(16(24)10-13)2-1-3-19(28)18-8-9-20(29)27(18)21(30)26-14-6-7-15(23)17(25)11-14/h4-7,10-11,18H,1-3,8-9H2,(H,26,30)/t18-/m0/s1
InChIKeyMVHZZWMJMBGVJJ-SFHVURJKSA-N
MW488.20 g/mol
LogP6.42
Rot. Bonds6

About (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide

(2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide (PubChem CID 159682007) has the molecular formula C21H18Cl4N2O3 and a molecular weight of 488.20 g/mol. Its IUPAC name is (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide
PubChem CID159682007
Molecular FormulaC21H18Cl4N2O3
Molecular Weight488.20 g/mol
Exact Mass486.01
IUPAC Name(2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide
SMILESO=C(CCCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl4N2O3/c22-13-5-4-12(16(24)10-13)2-1-3-19(28)18-8-9-20(29)27(18)21(30)26-14-6-7-15(23)17(25)11-14/h4-7,10-11,18H,1-3,8-9H2,(H,26,30)/t18-/m0/s1
InChIKeyMVHZZWMJMBGVJJ-SFHVURJKSA-N
XLogP6.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.20
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(2,4-dichlorophenyl)propanoyl]-5-oxo-N-(4-phenylphenyl)pyrrolidine-1-carboxamide
CID 158402213
(2S)-1-N,2-N-bis[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxamide
CID 139551537
2-N-[(2,4-dichlorophenyl)methyl]-1-N-(2-methylphenyl)-5-oxopyrrolidine-1,2-dicarboxamide
CID 139551398
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
N-(4-bromo-3-chlorophenyl)-3-(2,4-dichlorophenyl)propanamide
CID 100606713
(2,4-dichlorophenyl)methyl N-(3,4-dichlorophenyl)carbamate
CID 27102174
1-[(2S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-(2,4-dichlorophenyl)butan-1-one
CID 158637154
3-(2,4-dichlorophenyl)-N-naphthalen-2-ylpropanamide
CID 100605346
4-amino-N-(3,4-dichlorophenyl)butanamide;hydrochloride
CID 119262031
N-(3,4-dichlorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 18270009
1-(3,4-dichlorophenyl)-3-(4-oxocyclohexyl)urea
CID 43652933
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide (CID 159682007) is (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide is O=C(CCCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide?
The InChIKey is MVHZZWMJMBGVJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18Cl4N2O3/c22-13-5-4-12(16(24)10-13)2-1-3-19(28)18-8-9-20(29)27(18)21(30)26-14-6-7-15(23)17(25)11-14/h4-7,10-11,18H,1-3,8-9H2,(H,26,30)/t18-/m0/s1.
What are the key properties of (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide?
(2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide has a molecular weight of 488.20 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dichlorophenyl)-2-[4-(2,4-dichlorophenyl)butanoyl]-5-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 159682007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).