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

C24H25Cl2FN2O — CID 11319678

IUPAC1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CC=C(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O
InChIInChI=1S/C24H25Cl2FN2O/c1-16(17-13-19(25)15-20(26)14-17)29-10-7-22(23(29)30)24(8-11-28(2)12-9-24)18-3-5-21(27)6-4-18/h3-7,13-16H,8-12H2,1-2H3
InChIKeyJFJLWOHOBCRVSX-UHFFFAOYSA-N
MW447.38 g/mol
LogP5.63
Rot. Bonds4

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

1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one (PubChem CID 11319678) has the molecular formula C24H25Cl2FN2O and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one
PubChem CID11319678
Molecular FormulaC24H25Cl2FN2O
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Name1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CC=C(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O
InChIInChI=1S/C24H25Cl2FN2O/c1-16(17-13-19(25)15-20(26)14-17)29-10-7-22(23(29)30)24(8-11-28(2)12-9-24)18-3-5-21(27)6-4-18/h3-7,13-16H,8-12H2,1-2H3
InChIKeyJFJLWOHOBCRVSX-UHFFFAOYSA-N
XLogP5.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Chlorobenzoyl)-4-(2-fluorobenzoyl)piperazine
CID 660542
3,5-Dichloro-N-[1-(3,3-dimethyl-butyl)-4-fluoro-piperidin-4-ylmethyl]-benzamide
CID 16006079
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)piperidin-2-one
CID 60154112
Gsk-424887
CID 76958276
1-(3-Chlorobenzoyl)-4-(2-fluorobenzyl)piperazine
CID 717254
(3S,5R,6S)-3-allyl-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)piperidin-2-one
CID 60154122
1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-methyl-4-phenyl-2H-pyrrol-5-one
CID 15754263
(3S,5R,6S)-3-Allyl-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-1-isopropyl-3-methylpiperidin-2-one
CID 58573371
US11440922, Example 120
CID 137372019
US11440922, Example 34
CID 137372307
3-chloro-N-[1-(2-fluorobenzyl)piperidin-3-yl]-N-methylbenzamide
CID 23723677
(3-Chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 717284

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one?
The IUPAC name of 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one (CID 11319678) is 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one?
The canonical SMILES for 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one is CC(c1cc(Cl)cc(Cl)c1)N1CC=C(C2(c3ccc(F)cc3)CCN(C)CC2)C1=O.
What is the InChIKey of 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one?
The InChIKey is JFJLWOHOBCRVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN2O/c1-16(17-13-19(25)15-20(26)14-17)29-10-7-22(23(29)30)24(8-11-28(2)12-9-24)18-3-5-21(27)6-4-18/h3-7,13-16H,8-12H2,1-2H3.
What are the key properties of 1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one?
1-[1-(3,5-dichlorophenyl)ethyl]-4-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one has a molecular weight of 447.38 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 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)-1-methylpiperidin-4-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 11319678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).