5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C24H29FN4O — CID 131635612

IUPAC5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(N3CCN(Cc4ccc(-c5ccc(F)cc5)cc4)CC3)CC2N1
InChIInChI=1S/C24H29FN4O/c25-20-7-5-19(6-8-20)18-3-1-17(2-4-18)16-28-11-13-29(14-12-28)21-9-10-22-23(15-21)27-24(30)26-22/h1-8,21-23H,9-16H2,(H2,26,27,30)
InChIKeyVNISOVUVSHPKQJ-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.21
Rot. Bonds4

About 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 131635612) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID131635612
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(N3CCN(Cc4ccc(-c5ccc(F)cc5)cc4)CC3)CC2N1
InChIInChI=1S/C24H29FN4O/c25-20-7-5-19(6-8-20)18-3-1-17(2-4-18)16-28-11-13-29(14-12-28)21-9-10-22-23(15-21)27-24(30)26-22/h1-8,21-23H,9-16H2,(H2,26,27,30)
InChIKeyVNISOVUVSHPKQJ-UHFFFAOYSA-N
XLogP3.21
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
5-(1-((4'-Fluorobiphenyl-4-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one (5b)
CID 131635606
3-(1-Benzylpiperidin-4-yl)-5,5-diphenyl-imidazolidin-2-one
CID 11718536
1-Benzyl-1-methyl-4-(2-oxo-4,4-diphenyl-imidazolidin-1-yl)-piperidinium
CID 16125470
3-(1-(3-Fluorobenzyl)-piperidin-4-yl)-5,5-di-(4-fluorophenyl)-imidazolidin-2-one
CID 16125682
5-(1-(biphenyl-4-ylmethyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one (5a)
CID 131635605
5-(4-(biphenyl-4-ylmethyl)piperazin-1-yl)-1H-benzo[d]imidazol-2(3H)-one (6a)
CID 131635611
5-(4-(3-cyclopentenylbenzyl)piperazin-1-yl)-1H-benzo[d]imidazol-2(3H)-one (6e)
CID 131635615
(3aR,7aR)-1-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-octahydro-benzoimidazol-2-one
CID 10202108
1,1-Dimethyl-4-(2-oxo-4,4-diphenyl-imidazolidin-1-yl)-piperidinium
CID 16125257
3-(1-Benzyl-piperidin-4-yl)-5,5-di-(4-fluorophenyl)-imidazolidin-2-one
CID 16125372
3-(1-Benzyl-piperidin-4-yl)-5-phenyl-5-cyclohexyl-imidazolidin-2-one
CID 16125373

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 131635612) is 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(N3CCN(Cc4ccc(-c5ccc(F)cc5)cc4)CC3)CC2N1.
What is the InChIKey of 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is VNISOVUVSHPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c25-20-7-5-19(6-8-20)18-3-1-17(2-4-18)16-28-11-13-29(14-12-28)21-9-10-22-23(15-21)27-24(30)26-22/h1-8,21-23H,9-16H2,(H2,26,27,30).
What are the key properties of 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 408.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 131635612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).