3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

C27H31FN4O3 — CID 45221700

IUPAC3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(CC1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C27H31FN4O3/c28-22-7-3-6-21(15-22)27(17-25(34)32(26(27)35)19-20-5-4-10-29-18-20)16-24(33)31-13-11-30(12-14-31)23-8-1-2-9-23/h3-7,10,15,18,23H,1-2,8-9,11-14,16-17,19H2
InChIKeyANVTWMNQVKPPFW-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.89
Rot. Bonds6

About 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 45221700) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
PubChem CID45221700
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C(CC1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C27H31FN4O3/c28-22-7-3-6-21(15-22)27(17-25(34)32(26(27)35)19-20-5-4-10-29-18-20)16-24(33)31-13-11-30(12-14-31)23-8-1-2-9-23/h3-7,10,15,18,23H,1-2,8-9,11-14,16-17,19H2
InChIKeyANVTWMNQVKPPFW-UHFFFAOYSA-N
XLogP2.89
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 126465429
(3R)-3-(3-fluorophenyl)-3-[2-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432776
(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42432454
(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42379947
(3R)-3-(3-fluorophenyl)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42274628
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590
2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45211853
1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45172329
2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 42170042
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[(3S)-3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
CID 42433407
(3R)-1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2,5-dione
CID 42371188

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (CID 45221700) is 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is O=C(CC1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is ANVTWMNQVKPPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c28-22-7-3-6-21(15-22)27(17-25(34)32(26(27)35)19-20-5-4-10-29-18-20)16-24(33)31-13-11-30(12-14-31)23-8-1-2-9-23/h3-7,10,15,18,23H,1-2,8-9,11-14,16-17,19H2.
What are the key properties of 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 478.57 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45221700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).