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

C23H28FN5O — CID 131635614

IUPAC5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(N3CCN(Cc4cncc(-c5ccc(F)cc5)c4)CC3)CC2N1
InChIInChI=1S/C23H28FN5O/c24-19-3-1-17(2-4-19)18-11-16(13-25-14-18)15-28-7-9-29(10-8-28)20-5-6-21-22(12-20)27-23(30)26-21/h1-4,11,13-14,20-22H,5-10,12,15H2,(H2,26,27,30)
InChIKeyOLSVXBVFGWCAJU-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.61
Rot. Bonds4

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

5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 131635614) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID131635614
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(N3CCN(Cc4cncc(-c5ccc(F)cc5)c4)CC3)CC2N1
InChIInChI=1S/C23H28FN5O/c24-19-3-1-17(2-4-19)18-11-16(13-25-14-18)15-28-7-9-29(10-8-28)20-5-6-21-22(12-20)27-23(30)26-21/h1-4,11,13-14,20-22H,5-10,12,15H2,(H2,26,27,30)
InChIKeyOLSVXBVFGWCAJU-UHFFFAOYSA-N
XLogP2.61
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 131635614) is 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(N3CCN(Cc4cncc(-c5ccc(F)cc5)c4)CC3)CC2N1.
What is the InChIKey of 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is OLSVXBVFGWCAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c24-19-3-1-17(2-4-19)18-11-16(13-25-14-18)15-28-7-9-29(10-8-28)20-5-6-21-22(12-20)27-23(30)26-21/h1-4,11,13-14,20-22H,5-10,12,15H2,(H2,26,27,30).
What are the key properties of 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 409.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 131635614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).