1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione

C35H34F2N4O4 — CID 71761535

IUPAC1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione
SMILESCN(C)c1ccc(N2CCN(C(=O)C(=O)CC(=O)c3cc(Cc4ccc(F)cc4)cn(Cc4ccccc4F)c3=O)CC2)cc1
InChIInChI=1S/C35H34F2N4O4/c1-38(2)28-11-13-29(14-12-28)39-15-17-40(18-16-39)35(45)33(43)21-32(42)30-20-25(19-24-7-9-27(36)10-8-24)22-41(34(30)44)23-26-5-3-4-6-31(26)37/h3-14,20,22H,15-19,21,23H2,1-2H3
InChIKeyPTNMHWAHMFYHCB-UHFFFAOYSA-N
MW612.68 g/mol
LogP4.32
Rot. Bonds10

About 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione

1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione (PubChem CID 71761535) has the molecular formula C35H34F2N4O4 and a molecular weight of 612.68 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione
PubChem CID71761535
Molecular FormulaC35H34F2N4O4
Molecular Weight612.68 g/mol
Exact Mass612.25
IUPAC Name1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione
SMILESCN(C)c1ccc(N2CCN(C(=O)C(=O)CC(=O)c3cc(Cc4ccc(F)cc4)cn(Cc4ccccc4F)c3=O)CC2)cc1
InChIInChI=1S/C35H34F2N4O4/c1-38(2)28-11-13-29(14-12-28)39-15-17-40(18-16-39)35(45)33(43)21-32(42)30-20-25(19-24-7-9-27(36)10-8-24)22-41(34(30)44)23-26-5-3-4-6-31(26)37/h3-14,20,22H,15-19,21,23H2,1-2H3
InChIKeyPTNMHWAHMFYHCB-UHFFFAOYSA-N
XLogP4.32
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.68
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
CID 71761189
1-[4-[4-[ethyl(methyl)amino]phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
CID 123713893
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-1-[4-[4-(1,2,4-triazol-1-yl)phenyl]piperazin-1-yl]butane-1,2,4-trione
CID 71761536
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2,4-dioxobutanoic acid
CID 123790862
4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione
CID 71761432
4-[1-[(4-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]-1-(4-naphthalen-1-ylpiperazin-1-yl)butane-1,2,4-trione
CID 71761240
4-[1-[(3-fluorophenyl)methyl]-2-oxo-5-[(2,3,4-trifluorophenyl)methyl]-3-pyridinyl]-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]butane-1,2,4-trione
CID 71761383
(Z)-4-[5-[(3,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-1-[4-(4-imidazol-1-ylphenyl)piperazin-1-yl]but-3-ene-1,2-dione
CID 118727331
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 67255888
(Z)-4-[5-[(2,4-difluorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-2-oxobut-3-enamide
CID 71713933
4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112737
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione?
The IUPAC name of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione (CID 71761535) is 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione.
What is the SMILES notation for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione?
The canonical SMILES for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione is CN(C)c1ccc(N2CCN(C(=O)C(=O)CC(=O)c3cc(Cc4ccc(F)cc4)cn(Cc4ccccc4F)c3=O)CC2)cc1.
What is the InChIKey of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione?
The InChIKey is PTNMHWAHMFYHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O4/c1-38(2)28-11-13-29(14-12-28)39-15-17-40(18-16-39)35(45)33(43)21-32(42)30-20-25(19-24-7-9-27(36)10-8-24)22-41(34(30)44)23-26-5-3-4-6-31(26)37/h3-14,20,22H,15-19,21,23H2,1-2H3.
What are the key properties of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione?
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione has a molecular weight of 612.68 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]butane-1,2,4-trione is sourced from PubChem (CID 71761535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).