5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

C28H30FN3O3 — CID 10205769

IUPAC5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(COc3cc(F)cc(C4(O)CCN(Cc5ccccc5)CC4)c3)ccc21
InChIInChI=1S/C28H30FN3O3/c1-30-25-9-8-21(14-26(25)31(2)27(30)33)19-35-24-16-22(15-23(29)17-24)28(34)10-12-32(13-11-28)18-20-6-4-3-5-7-20/h3-9,14-17,34H,10-13,18-19H2,1-2H3
InChIKeyHDYFLZHTVVRGRJ-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.08
Rot. Bonds6

About 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 10205769) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID10205769
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(COc3cc(F)cc(C4(O)CCN(Cc5ccccc5)CC4)c3)ccc21
InChIInChI=1S/C28H30FN3O3/c1-30-25-9-8-21(14-26(25)31(2)27(30)33)19-35-24-16-22(15-23(29)17-24)28(34)10-12-32(13-11-28)18-20-6-4-3-5-7-20/h3-9,14-17,34H,10-13,18-19H2,1-2H3
InChIKeyHDYFLZHTVVRGRJ-UHFFFAOYSA-N
XLogP4.08
TPSA59.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one with MolForge

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Related Compounds

N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide
CID 71524841
5-[3-Fluoro-5-(4-methoxy-tetrahydro-pyran-4-yl)-phenoxymethyl]-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one
CID 10200992
5-{[4-({[2-(4-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 17123367
5-[(4-{[(4-fluorobenzyl)amino]methyl}-2-methoxyphenoxy)methyl]-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 17123369
5-{2-[4-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]-1-hydroxyethyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 17123394
5-[2-(4-{[(4-fluorobenzyl)amino]methyl}phenoxy)-1-hydroxyethyl]-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 17123398
5-[(1R)-2-[4-[(benzylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 27089356
(2R)-N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-(hydroxymethyl)-N-methylpyrrolidine-1-carboxamide
CID 10116238
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,5-trimethyl-2,5-dihydropyrrole-1-carboxamide
CID 10139977
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
CID 10161453
N-[4-[[3-fluoro-5-(oxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
CID 10180853
5-[[3-Fluoro-5-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
CID 10181859

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (CID 10205769) is 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(COc3cc(F)cc(C4(O)CCN(Cc5ccccc5)CC4)c3)ccc21.
What is the InChIKey of 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is HDYFLZHTVVRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-30-25-9-8-21(14-26(25)31(2)27(30)33)19-35-24-16-22(15-23(29)17-24)28(34)10-12-32(13-11-28)18-20-6-4-3-5-7-20/h3-9,14-17,34H,10-13,18-19H2,1-2H3.
What are the key properties of 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 475.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1-benzyl-4-hydroxypiperidin-4-yl)-5-fluorophenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 10205769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).