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

C23H31BrF3N3O2 — CID 24968101

IUPAC5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1
InChIInChI=1S/C23H31BrF3N3O2/c1-3-12-32-16-4-8-22(2,9-5-16)29-10-6-15(7-11-29)30-20-14-18(24)17(23(25,26)27)13-19(20)28-21(30)31/h13-16H,3-12H2,1-2H3,(H,28,31)
InChIKeySJBHXMPXVMRXSE-UHFFFAOYSA-N
MW518.42 g/mol
LogP5.88
Rot. Bonds5

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

5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 24968101) has the molecular formula C23H31BrF3N3O2 and a molecular weight of 518.42 g/mol. Its IUPAC name is 5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID24968101
Molecular FormulaC23H31BrF3N3O2
Molecular Weight518.42 g/mol
Exact Mass517.16
IUPAC Name5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1
InChIInChI=1S/C23H31BrF3N3O2/c1-3-12-32-16-4-8-22(2,9-5-16)29-10-6-15(7-11-29)30-20-14-18(24)17(23(25,26)27)13-19(20)28-21(30)31/h13-16H,3-12H2,1-2H3,(H,28,31)
InChIKeySJBHXMPXVMRXSE-UHFFFAOYSA-N
XLogP5.88
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 55.88
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-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 24968101) is 5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is CCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1.
What is the InChIKey of 5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is SJBHXMPXVMRXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrF3N3O2/c1-3-12-32-16-4-8-22(2,9-5-16)29-10-6-15(7-11-29)30-20-14-18(24)17(23(25,26)27)13-19(20)28-21(30)31/h13-16H,3-12H2,1-2H3,(H,28,31).
What are the key properties of 5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 518.42 g/mol, XLogP of 5.88, 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-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 24968101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).