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

C25H28F3N3O3 — CID 56983879

IUPAC3-[1-[(2-benzyl-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(Cc3ccccc3)COCCO2)CC1
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-6-7-22-21(14-19)29-23(32)31(22)20-8-10-30(11-9-20)16-24(17-33-12-13-34-24)15-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,29,32)
InChIKeyVVCMXBWWQDXDMQ-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.01
Rot. Bonds5

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

3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 56983879) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID56983879
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name3-[1-[(2-benzyl-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(Cc3ccccc3)COCCO2)CC1
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-6-7-22-21(14-19)29-23(32)31(22)20-8-10-30(11-9-20)16-24(17-33-12-13-34-24)15-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,29,32)
InChIKeyVVCMXBWWQDXDMQ-UHFFFAOYSA-N
XLogP4.01
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-bromo-1H-benzimidazol-2-one
CID 70512358
6-fluoro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57303494
6-chloro-3-[1-[[2-(2-fluorophenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57105046
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714
3-[1-[[2-(2-acetylphenyl)-1,4-dioxan-2-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 57269199
3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 58863156
3-[1-(2,2-difluoro-3-phenylpropyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 102281870
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-(oxolan-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261468
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
3-(1-benzylpiperidin-4-yl)-5-fluoro-1H-benzimidazol-2-one
CID 139785932
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40881365

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 56983879) is 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(2-benzyl-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(Cc3ccccc3)COCCO2)CC1.
What is the InChIKey of 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is VVCMXBWWQDXDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c26-25(27,28)19-6-7-22-21(14-19)29-23(32)31(22)20-8-10-30(11-9-20)16-24(17-33-12-13-34-24)15-18-4-2-1-3-5-18/h1-7,14,20H,8-13,15-17H2,(H,29,32).
What are the key properties of 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 475.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-benzyl-1,4-dioxan-2-yl)methyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 56983879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).