5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride

C18H22BrClF3N3O2 — CID 69127014

IUPAC5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C18H21BrF3N3O2.ClH/c19-14-10-16-15(9-13(14)18(20,21)22)23-17(26)25(16)12-1-5-24(6-2-12)11-3-7-27-8-4-11;/h9-12H,1-8H2,(H,23,26);1H
InChIKeyNYFOMVLWAAVAPZ-UHFFFAOYSA-N
MW484.74 g/mol
LogP4.35
Rot. Bonds2

About 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride

5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (PubChem CID 69127014) has the molecular formula C18H22BrClF3N3O2 and a molecular weight of 484.74 g/mol. Its IUPAC name is 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
PubChem CID69127014
Molecular FormulaC18H22BrClF3N3O2
Molecular Weight484.74 g/mol
Exact Mass483.05
IUPAC Name5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCl.O=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C18H21BrF3N3O2.ClH/c19-14-10-16-15(9-13(14)18(20,21)22)23-17(26)25(16)12-1-5-24(6-2-12)11-3-7-27-8-4-11;/h9-12H,1-8H2,(H,23,26);1H
InChIKeyNYFOMVLWAAVAPZ-UHFFFAOYSA-N
XLogP4.35
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.74
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (CID 69127014) is 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is Cl.O=c1[nH]c2cc(C(F)(F)F)c(Br)cc2n1C1CCN(C2CCOCC2)CC1.
What is the InChIKey of 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is NYFOMVLWAAVAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3N3O2.ClH/c19-14-10-16-15(9-13(14)18(20,21)22)23-17(26)25(16)12-1-5-24(6-2-12)11-3-7-27-8-4-11;/h9-12H,1-8H2,(H,23,26);1H.
What are the key properties of 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 484.74 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 69127014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).