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

C22H30BrClF3N3O2 — CID 66739201

IUPAC5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1.Cl
InChIInChI=1S/C22H29BrF3N3O2.ClH/c1-2-11-31-16-5-3-14(4-6-16)28-9-7-15(8-10-28)29-20-13-18(23)17(22(24,25)26)12-19(20)27-21(29)30;/h12-16H,2-11H2,1H3,(H,27,30);1H
InChIKeyOIBVRZWGZBGUDM-UHFFFAOYSA-N
MW540.85 g/mol
LogP5.91
Rot. Bonds5

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

5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (PubChem CID 66739201) has the molecular formula C22H30BrClF3N3O2 and a molecular weight of 540.85 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
PubChem CID66739201
Molecular FormulaC22H30BrClF3N3O2
Molecular Weight540.85 g/mol
Exact Mass539.12
IUPAC Name5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1.Cl
InChIInChI=1S/C22H29BrF3N3O2.ClH/c1-2-11-31-16-5-3-14(4-6-16)28-9-7-15(8-10-28)29-20-13-18(23)17(22(24,25)26)12-19(20)27-21(29)30;/h12-16H,2-11H2,1H3,(H,27,30);1H
InChIKeyOIBVRZWGZBGUDM-UHFFFAOYSA-N
XLogP5.91
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.85
LogP ≤ 55.91
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-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (CID 66739201) is 5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is CCCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1.Cl.
What is the InChIKey of 5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is OIBVRZWGZBGUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrF3N3O2.ClH/c1-2-11-31-16-5-3-14(4-6-16)28-9-7-15(8-10-28)29-20-13-18(23)17(22(24,25)26)12-19(20)27-21(29)30;/h12-16H,2-11H2,1H3,(H,27,30);1H.
What are the key properties of 5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 540.85 g/mol, XLogP of 5.91, 5 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-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 66739201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).