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

C19H25BrCl2F3N3O2 — CID 143430034

IUPAC5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride
SMILESCC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CCOCC1.Cl.Cl
InChIInChI=1S/C19H23BrF3N3O2.2ClH/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);2*1H
InChIKeyMFQGOYUAWGSHKE-UHFFFAOYSA-N
MW535.23 g/mol
LogP5.16
Rot. Bonds2

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

5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride (PubChem CID 143430034) has the molecular formula C19H25BrCl2F3N3O2 and a molecular weight of 535.23 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride.

Molecular Properties

Compound Name5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride
PubChem CID143430034
Molecular FormulaC19H25BrCl2F3N3O2
Molecular Weight535.23 g/mol
Exact Mass533.05
IUPAC Name5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride
SMILESCC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CCOCC1.Cl.Cl
InChIInChI=1S/C19H23BrF3N3O2.2ClH/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);2*1H
InChIKeyMFQGOYUAWGSHKE-UHFFFAOYSA-N
XLogP5.16
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.23
LogP ≤ 55.16
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;dihydrochloride?
The IUPAC name of 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride (CID 143430034) is 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride.
What is the SMILES notation for 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride?
The canonical SMILES for 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride is CC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Br)cc43)CC2)CCOCC1.Cl.Cl.
What is the InChIKey of 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride?
The InChIKey is MFQGOYUAWGSHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF3N3O2.2ClH/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);2*1H.
What are the key properties of 5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride?
5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;dihydrochloride has a molecular weight of 535.23 g/mol, XLogP of 5.16, 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;dihydrochloride is sourced from PubChem (CID 143430034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).