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

C21H22Cl2N2O2 — CID 93017634

IUPAC(3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3Cl)CC2=O)cc1
InChIInChI=1S/C21H22Cl2N2O2/c1-2-14-3-7-18(8-4-14)25-13-16(11-20(25)26)21(27)24-10-9-15-5-6-17(22)12-19(15)23/h3-8,12,16H,2,9-11,13H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyQQVSMFXUNDLYTA-INIZCTEOSA-N
MW405.33 g/mol
LogP4.27
Rot. Bonds6

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

(3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 93017634) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID93017634
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name(3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3Cl)CC2=O)cc1
InChIInChI=1S/C21H22Cl2N2O2/c1-2-14-3-7-18(8-4-14)25-13-16(11-20(25)26)21(27)24-10-9-15-5-6-17(22)12-19(15)23/h3-8,12,16H,2,9-11,13H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyQQVSMFXUNDLYTA-INIZCTEOSA-N
XLogP4.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017561
N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185940
(3R)-N-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 51937367
(3R)-N-(3-chloropropyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438680
(3S)-N-(2-acetamidoethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30595737
1-(4-chlorophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 2844952
1-butyl-N-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182019
N-[2-(ethylamino)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119506622
(3R)-1-(4-ethylphenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 691497
1-(4-ethylphenyl)-N-(2-methylsulfonylethyl)-5-oxopyrrolidine-3-carboxamide
CID 60545522
N-(3,5-dichlorophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081984
N-[2-(4-chloroanilino)-2-oxoethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 60570940

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 93017634) is (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3Cl)CC2=O)cc1.
What is the InChIKey of (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QQVSMFXUNDLYTA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c1-2-14-3-7-18(8-4-14)25-13-16(11-20(25)26)21(27)24-10-9-15-5-6-17(22)12-19(15)23/h3-8,12,16H,2,9-11,13H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 405.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93017634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).