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

C19H24BrClF3N3O2 — CID 69128467

IUPAC5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CCOCC1.Cl
InChIInChI=1S/C19H23BrF3N3O2.ClH/c1-18(4-8-28-9-5-18)25-6-2-12(3-7-25)26-16-11-14(20)13(19(21,22)23)10-15(16)24-17(26)27;/h10-12H,2-9H2,1H3,(H,24,27);1H
InChIKeyPGNANUQNEHHPOV-UHFFFAOYSA-N
MW498.77 g/mol
LogP4.74
Rot. Bonds2

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

5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (PubChem CID 69128467) has the molecular formula C19H24BrClF3N3O2 and a molecular weight of 498.77 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
PubChem CID69128467
Molecular FormulaC19H24BrClF3N3O2
Molecular Weight498.77 g/mol
Exact Mass497.07
IUPAC Name5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CCOCC1.Cl
InChIInChI=1S/C19H23BrF3N3O2.ClH/c1-18(4-8-28-9-5-18)25-6-2-12(3-7-25)26-16-11-14(20)13(19(21,22)23)10-15(16)24-17(26)27;/h10-12H,2-9H2,1H3,(H,24,27);1H
InChIKeyPGNANUQNEHHPOV-UHFFFAOYSA-N
XLogP4.74
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.77
LogP ≤ 54.74
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-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (CID 69128467) is 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is CC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CCOCC1.Cl.
What is the InChIKey of 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is PGNANUQNEHHPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF3N3O2.ClH/c1-18(4-8-28-9-5-18)25-6-2-12(3-7-25)26-16-11-14(20)13(19(21,22)23)10-15(16)24-17(26)27;/h10-12H,2-9H2,1H3,(H,24,27);1H.
What are the key properties of 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 498.77 g/mol, XLogP of 4.74, 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-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 69128467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).