5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one

C22H26FN3O2 — CID 67619187

IUPAC5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(F)c(C(O)CCN3CCC[C@H](Cc4ccccc4)C3)cc2[nH]1
InChIInChI=1S/C22H26FN3O2/c23-18-13-20-19(24-22(28)25-20)12-17(18)21(27)8-10-26-9-4-7-16(14-26)11-15-5-2-1-3-6-15/h1-3,5-6,12-13,16,21,27H,4,7-11,14H2,(H2,24,25,28)/t16-,21?/m1/s1
InChIKeyLCCBXHPRBBZJSM-UJONTBEJSA-N
MW383.47 g/mol
LogP3.37
Rot. Bonds6

About 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one

5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one (PubChem CID 67619187) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one
PubChem CID67619187
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(F)c(C(O)CCN3CCC[C@H](Cc4ccccc4)C3)cc2[nH]1
InChIInChI=1S/C22H26FN3O2/c23-18-13-20-19(24-22(28)25-20)12-17(18)21(27)8-10-26-9-4-7-16(14-26)11-15-5-2-1-3-6-15/h1-3,5-6,12-13,16,21,27H,4,7-11,14H2,(H2,24,25,28)/t16-,21?/m1/s1
InChIKeyLCCBXHPRBBZJSM-UJONTBEJSA-N
XLogP3.37
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one (CID 67619187) is 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(F)c(C(O)CCN3CCC[C@H](Cc4ccccc4)C3)cc2[nH]1.
What is the InChIKey of 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LCCBXHPRBBZJSM-UJONTBEJSA-N. The full InChI is InChI=1S/C22H26FN3O2/c23-18-13-20-19(24-22(28)25-20)12-17(18)21(27)8-10-26-9-4-7-16(14-26)11-15-5-2-1-3-6-15/h1-3,5-6,12-13,16,21,27H,4,7-11,14H2,(H2,24,25,28)/t16-,21?/m1/s1.
What are the key properties of 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one?
5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one has a molecular weight of 383.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3R)-3-benzylpiperidin-1-yl]-1-hydroxypropyl]-6-fluoro-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 67619187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).