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

C20H25BrF3N3O2 — CID 24966301

IUPAC5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1
InChIInChI=1S/C20H25BrF3N3O2/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)
InChIKeyPAYMCBJXRNWZIZ-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.71
Rot. Bonds3

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

5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 24966301) has the molecular formula C20H25BrF3N3O2 and a molecular weight of 476.34 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID24966301
Molecular FormulaC20H25BrF3N3O2
Molecular Weight476.34 g/mol
Exact Mass475.11
IUPAC Name5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCOC1CCC(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1
InChIInChI=1S/C20H25BrF3N3O2/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)
InChIKeyPAYMCBJXRNWZIZ-UHFFFAOYSA-N
XLogP4.71
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.71
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?
The IUPAC name of 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 24966301) is 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one is COC1CCC(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CC1.
What is the InChIKey of 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is PAYMCBJXRNWZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF3N3O2/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).
What are the key properties of 5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one?
5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 476.34 g/mol, XLogP of 4.71, 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 is sourced from PubChem (CID 24966301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).