5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one

C26H31ClFN3O3 — CID 45203570

IUPAC5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)CCC(=O)N2)c(F)c1
InChIInChI=1S/C26H31ClFN3O3/c1-34-22-6-5-20(23(28)16-22)17-26(9-7-24(32)29-26)10-8-25(33)31-13-11-30(12-14-31)18-19-3-2-4-21(27)15-19/h2-6,15-16H,7-14,17-18H2,1H3,(H,29,32)
InChIKeyDDHGKSOFXKMNHT-UHFFFAOYSA-N
MW488.00 g/mol
LogP3.80
Rot. Bonds8

About 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one

5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 45203570) has the molecular formula C26H31ClFN3O3 and a molecular weight of 488.00 g/mol. Its IUPAC name is 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID45203570
Molecular FormulaC26H31ClFN3O3
Molecular Weight488.00 g/mol
Exact Mass487.20
IUPAC Name5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CC2(CCC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)CCC(=O)N2)c(F)c1
InChIInChI=1S/C26H31ClFN3O3/c1-34-22-6-5-20(23(28)16-22)17-26(9-7-24(32)29-26)10-8-25(33)31-13-11-30(12-14-31)18-19-3-2-4-21(27)15-19/h2-6,15-16H,7-14,17-18H2,1H3,(H,29,32)
InChIKeyDDHGKSOFXKMNHT-UHFFFAOYSA-N
XLogP3.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-(1-((3-fluoro-4-methoxybenzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443035
2-(3,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 16546888
N-{[1-(2-chlorobenzyl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
CID 23723888
(4-(1-((2-methoxybenzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443016
(4-(1-((2-(trifluoromethoxy)benzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443018
(4-(1-((4-methoxybenzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443023
(4-(1-((2-fluoro-4-methoxybenzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443033
(4-(1-(((4-methoxybenzyl)(methyl)amino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443036
(4-(1-(((4-methoxybenzyl)(ethyl)amino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443037
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448590
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448628
rac-3-chloro-N-(((3S,4S)-4-(4-methoxyphenyl)-1-(3-(tetrahydro-2H-pyran-4-yl)propyl)pyrrolidin-3-yl)methyl)benzamide
CID 54581466

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 45203570) is 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CC2(CCC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)CCC(=O)N2)c(F)c1.
What is the InChIKey of 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is DDHGKSOFXKMNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN3O3/c1-34-22-6-5-20(23(28)16-22)17-26(9-7-24(32)29-26)10-8-25(33)31-13-11-30(12-14-31)18-19-3-2-4-21(27)15-19/h2-6,15-16H,7-14,17-18H2,1H3,(H,29,32).
What are the key properties of 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one?
5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 488.00 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-5-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 45203570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).