(3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C18H17BrF2N2O3 — CID 162038492

IUPAC(3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Br)c1)[C@@]1(O)CCN(C2=C(F)C=C(F)CC2)C1=O
InChIInChI=1S/C18H17BrF2N2O3/c19-12-3-1-2-11(8-12)10-22-16(24)18(26)6-7-23(17(18)25)15-5-4-13(20)9-14(15)21/h1-3,8-9,26H,4-7,10H2,(H,22,24)/t18-/m0/s1
InChIKeyYWYPJGXRYCAKCL-SFHVURJKSA-N
MW427.25 g/mol
LogP2.86
Rot. Bonds4

About (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide

(3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 162038492) has the molecular formula C18H17BrF2N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID162038492
Molecular FormulaC18H17BrF2N2O3
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Name(3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cccc(Br)c1)[C@@]1(O)CCN(C2=C(F)C=C(F)CC2)C1=O
InChIInChI=1S/C18H17BrF2N2O3/c19-12-3-1-2-11(8-12)10-22-16(24)18(26)6-7-23(17(18)25)15-5-4-13(20)9-14(15)21/h1-3,8-9,26H,4-7,10H2,(H,22,24)/t18-/m0/s1
InChIKeyYWYPJGXRYCAKCL-SFHVURJKSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 162038492) is (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cccc(Br)c1)[C@@]1(O)CCN(C2=C(F)C=C(F)CC2)C1=O.
What is the InChIKey of (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is YWYPJGXRYCAKCL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3/c19-12-3-1-2-11(8-12)10-22-16(24)18(26)6-7-23(17(18)25)15-5-4-13(20)9-14(15)21/h1-3,8-9,26H,4-7,10H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
(3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 427.25 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-bromophenyl)methyl]-1-(2,4-difluorocyclohexa-1,3-dien-1-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 162038492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).