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

C36H29F4N5O4 — CID 71761383

IUPAC4-[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
SMILESO=C(CC(=O)c1cc(Cc2ccc(F)c(F)c2F)cn(Cc2cccc(F)c2)c1=O)C(=O)N1CCN(c2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C36H29F4N5O4/c37-26-3-1-2-23(17-26)20-45-21-24(16-25-4-9-30(38)34(40)33(25)39)18-29(35(45)48)31(46)19-32(47)36(49)43-14-12-42(13-15-43)27-5-7-28(8-6-27)44-11-10-41-22-44/h1-11,17-18,21-22H,12-16,19-20H2
InChIKeyXLAYDERGVJGUKE-UHFFFAOYSA-N
MW671.65 g/mol
LogP4.72
Rot. Bonds10

About 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

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 (PubChem CID 71761383) has the molecular formula C36H29F4N5O4 and a molecular weight of 671.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID71761383
Molecular FormulaC36H29F4N5O4
Molecular Weight671.65 g/mol
Exact Mass671.22
IUPAC Name4-[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
SMILESO=C(CC(=O)c1cc(Cc2ccc(F)c(F)c2F)cn(Cc2cccc(F)c2)c1=O)C(=O)N1CCN(c2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C36H29F4N5O4/c37-26-3-1-2-23(17-26)20-45-21-24(16-25-4-9-30(38)34(40)33(25)39)18-29(35(45)48)31(46)19-32(47)36(49)43-14-12-42(13-15-43)27-5-7-28(8-6-27)44-11-10-41-22-44/h1-11,17-18,21-22H,12-16,19-20H2
InChIKeyXLAYDERGVJGUKE-UHFFFAOYSA-N
XLogP4.72
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC(=O)c1cc(Cc2ccc(F)c(F)c2F)cn(Cc2cccc(F)c2)c1=O)C(=O)N1CCN(c2ccc(-n3ccnc3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is XLAYDERGVJGUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F4N5O4/c37-26-3-1-2-23(17-26)20-45-21-24(16-25-4-9-30(38)34(40)33(25)39)18-29(35(45)48)31(46)19-32(47)36(49)43-14-12-42(13-15-43)27-5-7-28(8-6-27)44-11-10-41-22-44/h1-11,17-18,21-22H,12-16,19-20H2.
What are the key properties of 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?
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 has a molecular weight of 671.65 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71761383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).