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

C23H25ClFN3O3 — CID 57105046

IUPAC6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2(c3ccccc3F)COCCO2)CC1
InChIInChI=1S/C23H25ClFN3O3/c24-16-5-6-21-20(13-16)26-22(29)28(21)17-7-9-27(10-8-17)14-23(15-30-11-12-31-23)18-3-1-2-4-19(18)25/h1-6,13,17H,7-12,14-15H2,(H,26,29)
InChIKeyCKZBHGSYAWUKHU-UHFFFAOYSA-N
MW445.92 g/mol
LogP3.70
Rot. Bonds4

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

6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 57105046) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID57105046
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2(c3ccccc3F)COCCO2)CC1
InChIInChI=1S/C23H25ClFN3O3/c24-16-5-6-21-20(13-16)26-22(29)28(21)17-7-9-27(10-8-17)14-23(15-30-11-12-31-23)18-3-1-2-4-19(18)25/h1-6,13,17H,7-12,14-15H2,(H,26,29)
InChIKeyCKZBHGSYAWUKHU-UHFFFAOYSA-N
XLogP3.70
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 57105046) is 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CC2(c3ccccc3F)COCCO2)CC1.
What is the InChIKey of 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CKZBHGSYAWUKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c24-16-5-6-21-20(13-16)26-22(29)28(21)17-7-9-27(10-8-17)14-23(15-30-11-12-31-23)18-3-1-2-4-19(18)25/h1-6,13,17H,7-12,14-15H2,(H,26,29).
What are the key properties of 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 445.92 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 57105046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).