1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C23H26F2N4O2 — CID 56517678

IUPAC1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCN(c2ccccc2CNC(=O)C2CC(=O)N(c3cc(F)cc(F)c3)C2)CC1
InChIInChI=1S/C23H26F2N4O2/c1-27-6-8-28(9-7-27)21-5-3-2-4-16(21)14-26-23(31)17-10-22(30)29(15-17)20-12-18(24)11-19(25)13-20/h2-5,11-13,17H,6-10,14-15H2,1H3,(H,26,31)
InChIKeyIVAAQCBXGSWTDN-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.39
Rot. Bonds5

About 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 56517678) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID56517678
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCN(c2ccccc2CNC(=O)C2CC(=O)N(c3cc(F)cc(F)c3)C2)CC1
InChIInChI=1S/C23H26F2N4O2/c1-27-6-8-28(9-7-27)21-5-3-2-4-16(21)14-26-23(31)17-10-22(30)29(15-17)20-12-18(24)11-19(25)13-20/h2-5,11-13,17H,6-10,14-15H2,1H3,(H,26,31)
InChIKeyIVAAQCBXGSWTDN-UHFFFAOYSA-N
XLogP2.39
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56517399
1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55979776
1-(3,5-dimethylphenyl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109987
1-[(3-fluorophenyl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 56523512
N-[(2-fluorophenyl)methyl]-5-oxo-1-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113189868
(3R)-1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 702195
1-(4-fluorobenzoyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 56517800
(3S)-N-[(2-methylphenyl)methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40978837
1-ethylsulfonyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 56517124
(3R)-1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 26644337
(3S)-1-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9103777
1-(3,5-difluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 55997866

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 56517678) is 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is CN1CCN(c2ccccc2CNC(=O)C2CC(=O)N(c3cc(F)cc(F)c3)C2)CC1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IVAAQCBXGSWTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-27-6-8-28(9-7-27)21-5-3-2-4-16(21)14-26-23(31)17-10-22(30)29(15-17)20-12-18(24)11-19(25)13-20/h2-5,11-13,17H,6-10,14-15H2,1H3,(H,26,31).
What are the key properties of 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56517678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).