1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C25H30FN3O3 — CID 56555209

IUPAC1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCc3ccc(CN4CCC(O)CC4)cc3)CC2=O)c(F)c1
InChIInChI=1S/C25H30FN3O3/c1-17-2-7-23(22(26)12-17)29-16-20(13-24(29)31)25(32)27-14-18-3-5-19(6-4-18)15-28-10-8-21(30)9-11-28/h2-7,12,20-21,30H,8-11,13-16H2,1H3,(H,27,32)
InChIKeyYPUMKIMJKGERRK-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.76
Rot. Bonds6

About 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 56555209) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID56555209
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCc3ccc(CN4CCC(O)CC4)cc3)CC2=O)c(F)c1
InChIInChI=1S/C25H30FN3O3/c1-17-2-7-23(22(26)12-17)29-16-20(13-24(29)31)25(32)27-14-18-3-5-19(6-4-18)15-28-10-8-21(30)9-11-28/h2-7,12,20-21,30H,8-11,13-16H2,1H3,(H,27,32)
InChIKeyYPUMKIMJKGERRK-UHFFFAOYSA-N
XLogP2.76
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56552066
1-(2-fluoro-4-methylphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55616189
N-[(2-ethoxy-4-pyridinyl)methyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55707851
1-(4-chloro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187685
1-(2-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55745814
1-(2-fluoro-4-methylphenyl)-N-(3-hydroxybutyl)-5-oxopyrrolidine-3-carboxamide
CID 111429196
1-(2-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56517399
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55749401
1-(2-fluoro-4-methylphenyl)-N-[(1-hydroxycyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 111539807
2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245089
(3R)-1-(2-methoxy-5-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9455442
1-(5-chloro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187572

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 56555209) is 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCc3ccc(CN4CCC(O)CC4)cc3)CC2=O)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YPUMKIMJKGERRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-17-2-7-23(22(26)12-17)29-16-20(13-24(29)31)25(32)27-14-18-3-5-19(6-4-18)15-28-10-8-21(30)9-11-28/h2-7,12,20-21,30H,8-11,13-16H2,1H3,(H,27,32).
What are the key properties of 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56555209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).