(3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C18H16BrClN2O3 — CID 1260449

IUPAC(3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1
InChIInChI=1S/C18H16BrClN2O3/c1-25-14-5-3-13(4-6-14)22-10-11(8-17(22)23)18(24)21-16-7-2-12(19)9-15(16)20/h2-7,9,11H,8,10H2,1H3,(H,21,24)/t11-/m0/s1
InChIKeyTUILUIXHMGCZQZ-NSHDSACASA-N
MW423.69 g/mol
LogP4.10
Rot. Bonds4

About (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 1260449) has the molecular formula C18H16BrClN2O3 and a molecular weight of 423.69 g/mol. Its IUPAC name is (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID1260449
Molecular FormulaC18H16BrClN2O3
Molecular Weight423.69 g/mol
Exact Mass422.00
IUPAC Name(3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1
InChIInChI=1S/C18H16BrClN2O3/c1-25-14-5-3-13(4-6-14)22-10-11(8-17(22)23)18(24)21-16-7-2-12(19)9-15(16)20/h2-7,9,11H,8,10H2,1H3,(H,21,24)/t11-/m0/s1
InChIKeyTUILUIXHMGCZQZ-NSHDSACASA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3576212
N-(2,5-dibromophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55611400
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124581944
(3S)-N-(4-bromo-2-chlorophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26239605
N-(2-chloro-4-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4779713
N-(3,5-dichloro-4-hydroxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108798823
(3R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51933901
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383
(3R)-N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7316360
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43055288
(3S)-1-(4-bromophenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1101181

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 1260449) is (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1.
What is the InChIKey of (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is TUILUIXHMGCZQZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H16BrClN2O3/c1-25-14-5-3-13(4-6-14)22-10-11(8-17(22)23)18(24)21-16-7-2-12(19)9-15(16)20/h2-7,9,11H,8,10H2,1H3,(H,21,24)/t11-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 423.69 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 1260449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).