6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H25ClFN3O2 — CID 13151521

IUPAC6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2CCC(c3ccc(F)cc3)O2)CC1
InChIInChI=1S/C23H25ClFN3O2/c24-16-3-7-21-20(13-16)26-23(29)28(21)18-9-11-27(12-10-18)14-19-6-8-22(30-19)15-1-4-17(25)5-2-15/h1-5,7,13,18-19,22H,6,8-12,14H2,(H,26,29)
InChIKeyXYXYGEZKELAYKA-UHFFFAOYSA-N
MW429.92 g/mol
LogP4.68
Rot. Bonds4

About 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 13151521) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID13151521
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2CCC(c3ccc(F)cc3)O2)CC1
InChIInChI=1S/C23H25ClFN3O2/c24-16-3-7-21-20(13-16)26-23(29)28(21)18-9-11-27(12-10-18)14-19-6-8-22(30-19)15-1-4-17(25)5-2-15/h1-5,7,13,18-19,22H,6,8-12,14H2,(H,26,29)
InChIKeyXYXYGEZKELAYKA-UHFFFAOYSA-N
XLogP4.68
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 13151521) is 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2CCC(c3ccc(F)cc3)O2)CC1.
What is the InChIKey of 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is XYXYGEZKELAYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c24-16-3-7-21-20(13-16)26-23(29)28(21)18-9-11-27(12-10-18)14-19-6-8-22(30-19)15-1-4-17(25)5-2-15/h1-5,7,13,18-19,22H,6,8-12,14H2,(H,26,29).
What are the key properties of 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 429.92 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[[5-(4-fluorophenyl)oxolan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 13151521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).