5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

C22H22FN3O2 — CID 10571768

IUPAC5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)cc2[nH]1
InChIInChI=1S/C22H22FN3O2/c23-18-6-3-17(4-7-18)15-22(28)9-12-26(13-10-22)11-1-2-16-5-8-19-20(14-16)25-21(27)24-19/h3-8,14,28H,9-13,15H2,(H2,24,25,27)
InChIKeyUORACTXCIWIDCR-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.42
Rot. Bonds3

About 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 10571768) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID10571768
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)cc2[nH]1
InChIInChI=1S/C22H22FN3O2/c23-18-6-3-17(4-7-18)15-22(28)9-12-26(13-10-22)11-1-2-16-5-8-19-20(14-16)25-21(27)24-19/h3-8,14,28H,9-13,15H2,(H2,24,25,27)
InChIKeyUORACTXCIWIDCR-UHFFFAOYSA-N
XLogP2.42
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one (CID 10571768) is 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)cc2[nH]1.
What is the InChIKey of 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UORACTXCIWIDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-18-6-3-17(4-7-18)15-22(28)9-12-26(13-10-22)11-1-2-16-5-8-19-20(14-16)25-21(27)24-19/h3-8,14,28H,9-13,15H2,(H2,24,25,27).
What are the key properties of 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 379.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 10571768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).