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

C28H35FN4O3 — CID 74498971

IUPAC5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCN(Cc1cccc(OCCN2CCN(C(=O)C=Cc3cccc(F)c3)CC2)c1)CC1CCC(=O)N1
InChIInChI=1S/C28H35FN4O3/c1-31(21-25-9-10-27(34)30-25)20-23-5-3-7-26(19-23)36-17-16-32-12-14-33(15-13-32)28(35)11-8-22-4-2-6-24(29)18-22/h2-8,11,18-19,25H,9-10,12-17,20-21H2,1H3,(H,30,34)
InChIKeyXYVRBXIAFKNGQA-UHFFFAOYSA-N
MW494.61 g/mol
LogP2.77
Rot. Bonds10

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

5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one (PubChem CID 74498971) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
PubChem CID74498971
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
SMILESCN(Cc1cccc(OCCN2CCN(C(=O)C=Cc3cccc(F)c3)CC2)c1)CC1CCC(=O)N1
InChIInChI=1S/C28H35FN4O3/c1-31(21-25-9-10-27(34)30-25)20-23-5-3-7-26(19-23)36-17-16-32-12-14-33(15-13-32)28(35)11-8-22-4-2-6-24(29)18-22/h2-8,11,18-19,25H,9-10,12-17,20-21H2,1H3,(H,30,34)
InChIKeyXYVRBXIAFKNGQA-UHFFFAOYSA-N
XLogP2.77
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 45169389
(5S)-5-[[[3-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 26321255
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
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 126467188
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 26345083
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 30726225

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one (CID 74498971) is 5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one is CN(Cc1cccc(OCCN2CCN(C(=O)C=Cc3cccc(F)c3)CC2)c1)CC1CCC(=O)N1.
What is the InChIKey of 5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
The InChIKey is XYVRBXIAFKNGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-31(21-25-9-10-27(34)30-25)20-23-5-3-7-26(19-23)36-17-16-32-12-14-33(15-13-32)28(35)11-8-22-4-2-6-24(29)18-22/h2-8,11,18-19,25H,9-10,12-17,20-21H2,1H3,(H,30,34).
What are the key properties of 5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one?
5-[[[3-[2-[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one has a molecular weight of 494.61 g/mol, XLogP of 2.77, 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)prop-2-enoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 74498971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).