4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C25H28FN3O3 — CID 55879779

IUPAC4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(=O)N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)CC2=O)cc1
InChIInChI=1S/C25H28FN3O3/c1-17-3-6-19(7-4-17)15-29-16-21(14-23(29)30)25(32)28-11-9-27(10-12-28)24(31)20-8-5-18(2)22(26)13-20/h3-8,13,21H,9-12,14-16H2,1-2H3
InChIKeyLQJIGOKQHOMMDB-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.78
Rot. Bonds4

About 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 55879779) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID55879779
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(=O)N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)CC2=O)cc1
InChIInChI=1S/C25H28FN3O3/c1-17-3-6-19(7-4-17)15-29-16-21(14-23(29)30)25(32)28-11-9-27(10-12-28)24(31)20-8-5-18(2)22(26)13-20/h3-8,13,21H,9-12,14-16H2,1-2H3
InChIKeyLQJIGOKQHOMMDB-UHFFFAOYSA-N
XLogP2.78
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546319
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
4-[4-(3,4-dimethylbenzoyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346248
(4S)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 9145709
4-(4-acetylpiperazine-1-carbonyl)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-one
CID 143955885
4-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 110346325
(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 97352310
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
(3S)-N'-(4-fluorobenzoyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbohydrazide
CID 2460845
N-butyl-2-[4-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 43020067
(4R)-1-[(3-methoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93017912

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 55879779) is 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2CC(C(=O)N3CCN(C(=O)c4ccc(C)c(F)c4)CC3)CC2=O)cc1.
What is the InChIKey of 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is LQJIGOKQHOMMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-17-3-6-19(7-4-17)15-29-16-21(14-23(29)30)25(32)28-11-9-27(10-12-28)24(31)20-8-5-18(2)22(26)13-20/h3-8,13,21H,9-12,14-16H2,1-2H3.
What are the key properties of 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 437.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 55879779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).