1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one

C23H23Cl2FN2O — CID 11213553

IUPAC1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CC=C(C2(c3ccc(F)cc3)CCNCC2)C1=O
InChIInChI=1S/C23H23Cl2FN2O/c1-15(16-12-18(24)14-19(25)13-16)28-11-6-21(22(28)29)23(7-9-27-10-8-23)17-2-4-20(26)5-3-17/h2-6,12-15,27H,7-11H2,1H3
InChIKeyUOXCYPNPRQIWQF-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.28
Rot. Bonds4

About 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one

1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one (PubChem CID 11213553) has the molecular formula C23H23Cl2FN2O and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
PubChem CID11213553
Molecular FormulaC23H23Cl2FN2O
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CC=C(C2(c3ccc(F)cc3)CCNCC2)C1=O
InChIInChI=1S/C23H23Cl2FN2O/c1-15(16-12-18(24)14-19(25)13-16)28-11-6-21(22(28)29)23(7-9-27-10-8-23)17-2-4-20(26)5-3-17/h2-6,12-15,27H,7-11H2,1H3
InChIKeyUOXCYPNPRQIWQF-UHFFFAOYSA-N
XLogP5.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2r)-2-Amino-3-(3-Chlorophenyl)-1-[4-(2,5-Difluorobenzoyl)piperazin-1-Yl]propan-1-One
CID 53249967
Benzamide derivative 8
CID 118607347
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(3-phenylpropylamino)methyl]piperidin-1-yl]methanone
CID 132256764
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448660
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46871844
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959
2-(3-Chloro-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9841846
3,5-Dichloro-N-{[(3S,4R)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl}benzamide
CID 16005860
3,5-Dichloro-N-[1-(3,3-dimethyl-butyl)-4-fluoro-piperidin-4-ylmethyl]-benzamide
CID 16006079
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24758046
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 24758174
N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-3,5-dimethylbenzamide
CID 44346175

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The IUPAC name of 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one (CID 11213553) is 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The canonical SMILES for 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one is CC(c1cc(Cl)cc(Cl)c1)N1CC=C(C2(c3ccc(F)cc3)CCNCC2)C1=O.
What is the InChIKey of 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
The InChIKey is UOXCYPNPRQIWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O/c1-15(16-12-18(24)14-19(25)13-16)28-11-6-21(22(28)29)23(7-9-27-10-8-23)17-2-4-20(26)5-3-17/h2-6,12-15,27H,7-11H2,1H3.
What are the key properties of 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one?
1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one has a molecular weight of 433.35 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperidin-4-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 11213553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).