N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide

C28H33F2N3O4 — CID 176686448

IUPACN-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N(C2CC(F)(F)C2)C(C(=O)NCc2ccccc2)C2CCC(=O)NC2)cc1
InChIInChI=1S/C28H33F2N3O4/c1-37-23-11-7-19(8-12-23)9-14-25(35)33(22-15-28(29,30)16-22)26(21-10-13-24(34)31-18-21)27(36)32-17-20-5-3-2-4-6-20/h2-8,11-12,21-22,26H,9-10,13-18H2,1H3,(H,31,34)(H,32,36)
InChIKeyAIUAATCWAPLOKK-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.47
Rot. Bonds10

About N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide

N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 176686448) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide
PubChem CID176686448
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC NameN-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N(C2CC(F)(F)C2)C(C(=O)NCc2ccccc2)C2CCC(=O)NC2)cc1
InChIInChI=1S/C28H33F2N3O4/c1-37-23-11-7-19(8-12-23)9-14-25(35)33(22-15-28(29,30)16-22)26(21-10-13-24(34)31-18-21)27(36)32-17-20-5-3-2-4-6-20/h2-8,11-12,21-22,26H,9-10,13-18H2,1H3,(H,31,34)(H,32,36)
InChIKeyAIUAATCWAPLOKK-UHFFFAOYSA-N
XLogP3.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(benzylamino)-1-(6-methoxy-2-pyridinyl)-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide;ethane
CID 176686663
[4-[2-(benzylamino)-1-[cyclopropyl-[3-(4-methoxyphenyl)propanoyl]amino]-2-oxoethyl]phenyl] N,N-dimethylcarbamate
CID 176687317
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
3-(4-methoxyphenyl)-N-(6-oxopiperidin-3-yl)propanamide
CID 62490109
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 132984664
N-[2-(benzylamino)-2-oxo-1-phenylethyl]-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 176686326
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
CID 176686457
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide (CID 176686448) is N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)N(C2CC(F)(F)C2)C(C(=O)NCc2ccccc2)C2CCC(=O)NC2)cc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is AIUAATCWAPLOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-37-23-11-7-19(8-12-23)9-14-25(35)33(22-15-28(29,30)16-22)26(21-10-13-24(34)31-18-21)27(36)32-17-20-5-3-2-4-6-20/h2-8,11-12,21-22,26H,9-10,13-18H2,1H3,(H,31,34)(H,32,36).
What are the key properties of N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide?
N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 513.59 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxo-1-(6-oxopiperidin-3-yl)ethyl]-N-(3,3-difluorocyclobutyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 176686448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).