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

C20H26BrClF3N3O2 — CID 66739977

IUPAC5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1.Cl
InChIInChI=1S/C20H25BrF3N3O2.ClH/c1-29-14-4-2-12(3-5-14)26-8-6-13(7-9-26)27-18-11-16(21)15(20(22,23)24)10-17(18)25-19(27)28;/h10-14H,2-9H2,1H3,(H,25,28);1H
InChIKeyVDQFFHAOAAGDCU-UHFFFAOYSA-N
MW512.80 g/mol
LogP5.13
Rot. Bonds3

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

5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (PubChem CID 66739977) has the molecular formula C20H26BrClF3N3O2 and a molecular weight of 512.80 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
PubChem CID66739977
Molecular FormulaC20H26BrClF3N3O2
Molecular Weight512.80 g/mol
Exact Mass511.08
IUPAC Name5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1.Cl
InChIInChI=1S/C20H25BrF3N3O2.ClH/c1-29-14-4-2-12(3-5-14)26-8-6-13(7-9-26)27-18-11-16(21)15(20(22,23)24)10-17(18)25-19(27)28;/h10-14H,2-9H2,1H3,(H,25,28);1H
InChIKeyVDQFFHAOAAGDCU-UHFFFAOYSA-N
XLogP5.13
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.80
LogP ≤ 55.13
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-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride (CID 66739977) is 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is COC1CCC(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-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is VDQFFHAOAAGDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF3N3O2.ClH/c1-29-14-4-2-12(3-5-14)26-8-6-13(7-9-26)27-18-11-16(21)15(20(22,23)24)10-17(18)25-19(27)28;/h10-14H,2-9H2,1H3,(H,25,28);1H.
What are the key properties of 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride?
5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 512.80 g/mol, XLogP of 5.13, 3 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-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 66739977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).