1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one

C96H97F2N13O8S — CID 158109210

IUPAC1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one
SMILESCCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCC(=O)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCOCC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCS(=O)(=O)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCC(F)(F)C2)cc1
InChIInChI=1S/C25H25N3O2.C24H25N3O3S.C24H25N3O2.C23H22F2N4O/c1-2-16-13-24(30)28(20-9-12-22-23(14-20)27-15-26-22)25(16)19-5-3-17(4-6-19)18-7-10-21(29)11-8-18;1-2-16-13-23(28)27(20-7-8-21-22(14-20)26-15-25-21)24(16)19-5-3-17(4-6-19)18-9-11-31(29,30)12-10-18;1-2-16-13-23(28)27(20-7-8-21-22(14-20)26-15-25-21)24(16)19-5-3-17(4-6-19)18-9-11-29-12-10-18;1-2-15-11-21(30)29(18-7-8-19-20(12-18)27-14-26-19)22(15)16-3-5-17(6-4-16)28-10-9-23(24,25)13-28/h3-6,9,12-15,18,25H,2,7-8,10-11H2,1H3,(H,26,27);3-8,13-15,18,24H,2,9-12H2,1H3,(H,25,26);3-8,13-15,18,24H,2,9-12H2,1H3,(H,25,26);3-8,11-12,14,22H,2,9-10,13H2,1H3,(H,26,27)
InChIKeyFQFGAIPTRGRLFU-UHFFFAOYSA-N
MW1630.98 g/mol
LogP19.21
Rot. Bonds16

About 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one

1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one (PubChem CID 158109210) has the molecular formula C96H97F2N13O8S and a molecular weight of 1630.98 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one
PubChem CID158109210
Molecular FormulaC96H97F2N13O8S
Molecular Weight1630.98 g/mol
Exact Mass1629.73
IUPAC Name1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one
SMILESCCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCC(=O)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCOCC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCS(=O)(=O)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCC(F)(F)C2)cc1
InChIInChI=1S/C25H25N3O2.C24H25N3O3S.C24H25N3O2.C23H22F2N4O/c1-2-16-13-24(30)28(20-9-12-22-23(14-20)27-15-26-22)25(16)19-5-3-17(4-6-19)18-7-10-21(29)11-8-18;1-2-16-13-23(28)27(20-7-8-21-22(14-20)26-15-25-21)24(16)19-5-3-17(4-6-19)18-9-11-31(29,30)12-10-18;1-2-16-13-23(28)27(20-7-8-21-22(14-20)26-15-25-21)24(16)19-5-3-17(4-6-19)18-9-11-29-12-10-18;1-2-15-11-21(30)29(18-7-8-19-20(12-18)27-14-26-19)22(15)16-3-5-17(6-4-16)28-10-9-23(24,25)13-28/h3-6,9,12-15,18,25H,2,7-8,10-11H2,1H3,(H,26,27);3-8,13-15,18,24H,2,9-12H2,1H3,(H,25,26);3-8,13-15,18,24H,2,9-12H2,1H3,(H,25,26);3-8,11-12,14,22H,2,9-10,13H2,1H3,(H,26,27)
InChIKeyFQFGAIPTRGRLFU-UHFFFAOYSA-N
XLogP19.21
TPSA259.64 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.98
LogP ≤ 519.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one with MolForge

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Related Compounds

N-[4-[6-[(4-acetylcyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide;tert-butyl 4-[[4-[6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate;N-[4-[6-(cyclohexylcarbamoylamino)-1H-benzimidazol-2-yl]phenyl]cyclohexanecarboxamide;N-[4-[6-(piperidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]piperidine-4-carboxamide;N-[4-[6-(pyridine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]pyridine-4-carboxamide;N-[4-[6-(pyrrolidine-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide;N-[4-[6-(1,3-thiazolidine-4-carbonylamino)-1H-benzimidazol-2-yl]phenyl]-1,3-thiazolidine-4-carboxamide
CID 160450121
1-(3H-benzimidazol-5-yl)-2-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-phenylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
CID 158389783
1-(3H-benzimidazol-5-yl)-2-(2,3-difluorophenyl)-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-methylidenepyrrolidin-2-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-(4-morpholin-4-ylphenyl)-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-phenyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-(2,3,5-trifluorophenyl)-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-4-methylidene-5-(4-morpholin-4-ylphenyl)pyrrolidin-2-one;1-(3H-benzimidazol-5-yl)-4-methylidene-5-phenylpyrrolidin-2-one;1-(3H-benzimidazol-5-yl)-4-methylidene-5-(2,3,5-trifluorophenyl)pyrrolidin-2-one
CID 158498257
1-(3H-benzimidazol-5-yl)-5-[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]imidazolidin-2-one;1-(3H-benzimidazol-5-yl)-5-[4-(4-oxocyclohexyl)phenyl]imidazolidin-2-one
CID 158794555
4-[[6-(5-aminopentylsulfonylamino)-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide;5-(1,3-dioxoisoindol-2-yl)pentane-1-sulfonyl chloride;N-[(2-fluorophenyl)methyl]-4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxamide;1-(2-hydroperoxyethyl)-4-methylcyclohexane;4-methylbenzene-1,2-diamine;1-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]ethanone;uranium;vanadium
CID 162019383

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one (CID 158109210) is 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one is CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCC(=O)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCOCC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(C2CCS(=O)(=O)CC2)cc1.CCC1=CC(=O)N(c2ccc3nc[nH]c3c2)C1c1ccc(N2CCC(F)(F)C2)cc1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is FQFGAIPTRGRLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C24H25N3O3S.C24H25N3O2.C23H22F2N4O/c1-2-16-13-24(30)28(20-9-12-22-23(14-20)27-15-26-22)25(16)19-5-3-17(4-6-19)18-7-10-21(29)11-8-18;1-2-16-13-23(28)27(20-7-8-21-22(14-20)26-15-25-21)24(16)19-5-3-17(4-6-19)18-9-11-31(29,30)12-10-18;1-2-16-13-23(28)27(20-7-8-21-22(14-20)26-15-25-21)24(16)19-5-3-17(4-6-19)18-9-11-29-12-10-18;1-2-15-11-21(30)29(18-7-8-19-20(12-18)27-14-26-19)22(15)16-3-5-17(6-4-16)28-10-9-23(24,25)13-28/h3-6,9,12-15,18,25H,2,7-8,10-11H2,1H3,(H,26,27);3-8,13-15,18,24H,2,9-12H2,1H3,(H,25,26);3-8,13-15,18,24H,2,9-12H2,1H3,(H,25,26);3-8,11-12,14,22H,2,9-10,13H2,1H3,(H,26,27).
What are the key properties of 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one?
1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 1630.98 g/mol, XLogP of 19.21, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-2-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-2-[4-(1,1-dioxothian-4-yl)phenyl]-3-ethyl-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(oxan-4-yl)phenyl]-2H-pyrrol-5-one;1-(3H-benzimidazol-5-yl)-3-ethyl-2-[4-(4-oxocyclohexyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 158109210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).