5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one

C32H37FN4O3 — CID 45169389

IUPAC5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCN(Cc1cccc(OCCN2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1)CC1CCC(=O)N1
InChIInChI=1S/C32H37FN4O3/c1-35(23-29-11-12-31(38)34-29)22-24-5-2-10-30(19-24)40-18-17-36-13-15-37(16-14-36)32(39)27-8-3-6-25(20-27)26-7-4-9-28(33)21-26/h2-10,19-21,29H,11-18,22-23H2,1H3,(H,34,38)
InChIKeySJSAOKQCMFQEHS-UHFFFAOYSA-N
MW544.67 g/mol
LogP4.04
Rot. Bonds10

About 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one

5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one (PubChem CID 45169389) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
PubChem CID45169389
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC Name5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCN(Cc1cccc(OCCN2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1)CC1CCC(=O)N1
InChIInChI=1S/C32H37FN4O3/c1-35(23-29-11-12-31(38)34-29)22-24-5-2-10-30(19-24)40-18-17-36-13-15-37(16-14-36)32(39)27-8-3-6-25(20-27)26-7-4-9-28(33)21-26/h2-10,19-21,29H,11-18,22-23H2,1H3,(H,34,38)
InChIKeySJSAOKQCMFQEHS-UHFFFAOYSA-N
XLogP4.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-[[[3-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 26350854
(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 26321255
5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 74498971
5-[[methyl-[[3-[2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one
CID 45243902
5-[[methyl-[[3-[2-[4-(3-phenyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethoxy]phenyl]methyl]amino]methyl]pyrrolidin-2-one
CID 45241227
3-[4-[2-[3-[[methyl-[(5-oxopyrrolidin-2-yl)methyl]amino]methyl]phenoxy]ethyl]piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 45186412
5-[[[3-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 45208139
(5R)-5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]pyrrolidin-2-one
CID 124735451
[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone
CID 42331403
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
(3-fluorophenyl)-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110412308

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one (CID 45169389) is 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one is CN(Cc1cccc(OCCN2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1)CC1CCC(=O)N1.
What is the InChIKey of 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is SJSAOKQCMFQEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-35(23-29-11-12-31(38)34-29)22-24-5-2-10-30(19-24)40-18-17-36-13-15-37(16-14-36)32(39)27-8-3-6-25(20-27)26-7-4-9-28(33)21-26/h2-10,19-21,29H,11-18,22-23H2,1H3,(H,34,38).
What are the key properties of 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 544.67 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 45169389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).