3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one

C22H20F3N3O4 — CID 155233968

IUPAC3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3cccc(C(F)(F)F)c32)CC1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)15-2-1-3-16-20(15)28(21(30)26-16)14-6-8-27(9-7-14)19(29)11-13-4-5-17-18(10-13)32-12-31-17/h1-5,10,14H,6-9,11-12H2,(H,26,30)
InChIKeyLOZWLKLLICHCKG-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.48
Rot. Bonds3

About 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one

3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 155233968) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID155233968
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3cccc(C(F)(F)F)c32)CC1
InChIInChI=1S/C22H20F3N3O4/c23-22(24,25)15-2-1-3-16-20(15)28(21(30)26-16)14-6-8-27(9-7-14)19(29)11-13-4-5-17-18(10-13)32-12-31-17/h1-5,10,14H,6-9,11-12H2,(H,26,30)
InChIKeyLOZWLKLLICHCKG-UHFFFAOYSA-N
XLogP3.48
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-oxo-7-(trifluoromethyl)-3H-benzimidazol-1-yl]-N-[4-(2,2,2-trifluoroethyl)phenyl]piperidine-1-carboxamide
CID 155234174
3-[1-[2-(5-chloroquinolin-6-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 167034693
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
5-(4-methylphenyl)-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 155248363
1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-3-cyclopropylimidazolidine-2,4-dione
CID 126852917
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
3-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44757507
3-[2-[2-(2-methylquinolin-6-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 170692703
3-[1-[3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42801315

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one (CID 155233968) is 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one is O=C(Cc1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3cccc(C(F)(F)F)c32)CC1.
What is the InChIKey of 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is LOZWLKLLICHCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c23-22(24,25)15-2-1-3-16-20(15)28(21(30)26-16)14-6-8-27(9-7-14)19(29)11-13-4-5-17-18(10-13)32-12-31-17/h1-5,10,14H,6-9,11-12H2,(H,26,30).
What are the key properties of 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one?
3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 447.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 155233968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).