1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C23H26BrN3O3 — CID 55798311

IUPAC1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)C2CC(=O)N(c3ccccc3Br)C2)c1
InChIInChI=1S/C23H26BrN3O3/c1-3-15(2)26-23(30)17-8-6-7-16(11-17)13-25-22(29)18-12-21(28)27(14-18)20-10-5-4-9-19(20)24/h4-11,15,18H,3,12-14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyWHDKTFITBGCHES-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.65
Rot. Bonds7

About 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55798311) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55798311
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)C2CC(=O)N(c3ccccc3Br)C2)c1
InChIInChI=1S/C23H26BrN3O3/c1-3-15(2)26-23(30)17-8-6-7-16(11-17)13-25-22(29)18-12-21(28)27(14-18)20-10-5-4-9-19(20)24/h4-11,15,18H,3,12-14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyWHDKTFITBGCHES-UHFFFAOYSA-N
XLogP3.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55749401
(3S)-N-[[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94201321
1-(2-bromophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55576367
1-(2-bromophenyl)-5-oxo-N-pentan-2-ylpyrrolidine-3-carboxamide
CID 46671576
(3S)-1-(2-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838716
(3S)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 51950357
1-(2-bromophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46582372
N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide
CID 94181986
(3R)-N-[(2R)-butan-2-yl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 27210673
1-(2-bromophenyl)-N-(1-methoxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46584108
(3R)-N-[(2R)-butan-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9350964
N-(3-amino-2-methylpropyl)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119997783

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 55798311) is 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is CCC(C)NC(=O)c1cccc(CNC(=O)C2CC(=O)N(c3ccccc3Br)C2)c1.
What is the InChIKey of 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WHDKTFITBGCHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-3-15(2)26-23(30)17-8-6-7-16(11-17)13-25-22(29)18-12-21(28)27(14-18)20-10-5-4-9-19(20)24/h4-11,15,18H,3,12-14H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55798311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).