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

C24H29FN4O — CID 131635608

IUPAC5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(C3CCN(Cc4cncc(-c5ccc(F)cc5)c4)CC3)CC2N1
InChIInChI=1S/C24H29FN4O/c25-21-4-1-17(2-5-21)20-11-16(13-26-14-20)15-29-9-7-18(8-10-29)19-3-6-22-23(12-19)28-24(30)27-22/h1-2,4-5,11,13-14,18-19,22-23H,3,6-10,12,15H2,(H2,27,28,30)
InChIKeyNYOCKMDVWUPSQO-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.95
Rot. Bonds4

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

5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 131635608) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID131635608
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(C3CCN(Cc4cncc(-c5ccc(F)cc5)c4)CC3)CC2N1
InChIInChI=1S/C24H29FN4O/c25-21-4-1-17(2-5-21)20-11-16(13-26-14-20)15-29-9-7-18(8-10-29)19-3-6-22-23(12-19)28-24(30)27-22/h1-2,4-5,11,13-14,18-19,22-23H,3,6-10,12,15H2,(H2,27,28,30)
InChIKeyNYOCKMDVWUPSQO-UHFFFAOYSA-N
XLogP3.95
TPSA57.26 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 ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 131635608) is 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(C3CCN(Cc4cncc(-c5ccc(F)cc5)c4)CC3)CC2N1.
What is the InChIKey of 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is NYOCKMDVWUPSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c25-21-4-1-17(2-5-21)20-11-16(13-26-14-20)15-29-9-7-18(8-10-29)19-3-6-22-23(12-19)28-24(30)27-22/h1-2,4-5,11,13-14,18-19,22-23H,3,6-10,12,15H2,(H2,27,28,30).
What are the key properties of 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 408.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 131635608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).