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

C24H25ClF3N3O3 — CID 57198269

IUPAC3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCN(CC2(c3cccc(Cl)c3)COCCO2)CC1
InChIInChI=1S/C24H25ClF3N3O3/c25-18-3-1-2-16(12-18)23(15-33-10-11-34-23)14-30-8-6-19(7-9-30)31-21-5-4-17(24(26,27)28)13-20(21)29-22(31)32/h1-5,12-13,19H,6-11,14-15H2,(H,29,32)
InChIKeyFHGPOKJWXLLUQX-UHFFFAOYSA-N
MW495.93 g/mol
LogP4.58
Rot. Bonds4

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

3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 57198269) has the molecular formula C24H25ClF3N3O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID57198269
Molecular FormulaC24H25ClF3N3O3
Molecular Weight495.93 g/mol
Exact Mass495.15
IUPAC Name3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCN(CC2(c3cccc(Cl)c3)COCCO2)CC1
InChIInChI=1S/C24H25ClF3N3O3/c25-18-3-1-2-16(12-18)23(15-33-10-11-34-23)14-30-8-6-19(7-9-30)31-21-5-4-17(24(26,27)28)13-20(21)29-22(31)32/h1-5,12-13,19H,6-11,14-15H2,(H,29,32)
InChIKeyFHGPOKJWXLLUQX-UHFFFAOYSA-N
XLogP4.58
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 57198269) is 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCN(CC2(c3cccc(Cl)c3)COCCO2)CC1.
What is the InChIKey of 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is FHGPOKJWXLLUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c25-18-3-1-2-16(12-18)23(15-33-10-11-34-23)14-30-8-6-19(7-9-30)31-21-5-4-17(24(26,27)28)13-20(21)29-22(31)32/h1-5,12-13,19H,6-11,14-15H2,(H,29,32).
What are the key properties of 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 495.93 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(3-chlorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 57198269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).