2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate

C20H24FN3O3 — CID 146471919

IUPAC2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate
SMILESCN1CCC(O[C@H](c2nc3ccccc3[nH]2)c2cccc(F)c2O)CC1.O
InChIInChI=1S/C20H22FN3O2.H2O/c1-24-11-9-13(10-12-24)26-19(14-5-4-6-15(21)18(14)25)20-22-16-7-2-3-8-17(16)23-20;/h2-8,13,19,25H,9-12H2,1H3,(H,22,23);1H2/t19-;/m0./s1
InChIKeySCXGOJOIYANRED-FYZYNONXSA-N
MW373.43 g/mol
LogP2.78
Rot. Bonds4

About 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate

2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate (PubChem CID 146471919) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate.

Molecular Properties

Compound Name2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate
PubChem CID146471919
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate
SMILESCN1CCC(O[C@H](c2nc3ccccc3[nH]2)c2cccc(F)c2O)CC1.O
InChIInChI=1S/C20H22FN3O2.H2O/c1-24-11-9-13(10-12-24)26-19(14-5-4-6-15(21)18(14)25)20-22-16-7-2-3-8-17(16)23-20;/h2-8,13,19,25H,9-12H2,1H3,(H,22,23);1H2/t19-;/m0./s1
InChIKeySCXGOJOIYANRED-FYZYNONXSA-N
XLogP2.78
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluoro-3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512806
2-[(2,5-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512981
4-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenol
CID 66836297
2-[1H-indol-7-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 56948840
2-[(3-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 66836132
2-[(1-methylpiperidin-4-yl)oxy-thiophen-2-ylmethyl]-1H-benzimidazole
CID 66835877
2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512953
3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
CID 67512767
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
CID 67512169
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enyl]guanidine
CID 66835847
2-[1,3-benzodioxol-5-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512834
2-[(1-methylpiperidin-4-yl)oxy-(3-pyridin-3-ylphenyl)methyl]-1H-benzimidazole
CID 56948240

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate?
The IUPAC name of 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate (CID 146471919) is 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate.
What is the SMILES notation for 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate?
The canonical SMILES for 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate is CN1CCC(O[C@H](c2nc3ccccc3[nH]2)c2cccc(F)c2O)CC1.O.
What is the InChIKey of 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate?
The InChIKey is SCXGOJOIYANRED-FYZYNONXSA-N. The full InChI is InChI=1S/C20H22FN3O2.H2O/c1-24-11-9-13(10-12-24)26-19(14-5-4-6-15(21)18(14)25)20-22-16-7-2-3-8-17(16)23-20;/h2-8,13,19,25H,9-12H2,1H3,(H,22,23);1H2/t19-;/m0./s1.
What are the key properties of 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate?
2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate has a molecular weight of 373.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]-6-fluorophenol;hydrate is sourced from PubChem (CID 146471919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).