(3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C18H15Br2FN2O3 — CID 41020358

IUPAC(3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c(Br)cc1Br
InChIInChI=1S/C18H15Br2FN2O3/c1-26-16-8-15(13(19)7-14(16)20)22-18(25)10-6-17(24)23(9-10)12-4-2-11(21)3-5-12/h2-5,7-8,10H,6,9H2,1H3,(H,22,25)/t10-/m0/s1
InChIKeyAPFFBTZBZSMHFL-JTQLQIEISA-N
MW486.14 g/mol
LogP4.35
Rot. Bonds4

About (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 41020358) has the molecular formula C18H15Br2FN2O3 and a molecular weight of 486.14 g/mol. Its IUPAC name is (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID41020358
Molecular FormulaC18H15Br2FN2O3
Molecular Weight486.14 g/mol
Exact Mass483.94
IUPAC Name(3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c(Br)cc1Br
InChIInChI=1S/C18H15Br2FN2O3/c1-26-16-8-15(13(19)7-14(16)20)22-18(25)10-6-17(24)23(9-10)12-4-2-11(21)3-5-12/h2-5,7-8,10H,6,9H2,1H3,(H,22,25)/t10-/m0/s1
InChIKeyAPFFBTZBZSMHFL-JTQLQIEISA-N
XLogP4.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.14
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484636
(3R)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260423
(3S)-N-(5-tert-butyl-2-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7278884
(3R)-1-(4-bromophenyl)-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109940
1-(3,4-dimethoxyphenyl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 134060422
N-(2,5-dibromophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55611400
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 84899063
N-(2,5-difluorophenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 55576754
N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2883840
(3S)-1-(4-fluorophenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 679855
(3S)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7033758
(3R)-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 39341475

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 41020358) is (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c(Br)cc1Br.
What is the InChIKey of (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is APFFBTZBZSMHFL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15Br2FN2O3/c1-26-16-8-15(13(19)7-14(16)20)22-18(25)10-6-17(24)23(9-10)12-4-2-11(21)3-5-12/h2-5,7-8,10H,6,9H2,1H3,(H,22,25)/t10-/m0/s1.
What are the key properties of (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 486.14 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dibromo-5-methoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41020358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).