1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

C24H24FN3O3 — CID 36508764

IUPAC1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN3O3/c25-20-8-6-19(7-9-20)24(31)27-16-14-26(15-17-27)22(29)12-5-18-3-10-21(11-4-18)28-13-1-2-23(28)30/h3-12H,1-2,13-17H2/b12-5+
InChIKeyQJJAEWUGMQNZEC-LFYBBSHMSA-N
MW421.47 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (PubChem CID 36508764) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
PubChem CID36508764
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H24FN3O3/c25-20-8-6-19(7-9-20)24(31)27-16-14-26(15-17-27)22(29)12-5-18-3-10-21(11-4-18)28-13-1-2-23(28)30/h3-12H,1-2,13-17H2/b12-5+
InChIKeyQJJAEWUGMQNZEC-LFYBBSHMSA-N
XLogP2.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108567719
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
1-[4-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 24610385
1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 134021429
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
1-[4-[4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 75589887
1-[4-[(E)-3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
CID 24610507
1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 166255507
1-[4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 110886824
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one (CID 36508764) is 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
The InChIKey is QJJAEWUGMQNZEC-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-20-8-6-19(7-9-20)24(31)27-16-14-26(15-17-27)22(29)12-5-18-3-10-21(11-4-18)28-13-1-2-23(28)30/h3-12H,1-2,13-17H2/b12-5+.
What are the key properties of 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one has a molecular weight of 421.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 36508764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).