6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one

C34H33F4N5O4 — CID 157302918

IUPAC6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one
SMILESCC(C)(O)Cn1c(=O)[nH]c2cc(-c3ccc(C(F)(F)F)nc3)ccc21.CC(C)(O)Cn1c(=O)[nH]c2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C17H16F3N3O2.C17H17FN2O2/c1-16(2,25)9-23-13-5-3-10(7-12(13)22-15(23)24)11-4-6-14(21-8-11)17(18,19)20;1-17(2,22)10-20-15-8-5-12(9-14(15)19-16(20)21)11-3-6-13(18)7-4-11/h3-8,25H,9H2,1-2H3,(H,22,24);3-9,22H,10H2,1-2H3,(H,19,21)
InChIKeyBCCOIXOIIRYESM-UHFFFAOYSA-N
MW651.66 g/mol
LogP6.09
Rot. Bonds6

About 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one

6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one (PubChem CID 157302918) has the molecular formula C34H33F4N5O4 and a molecular weight of 651.66 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one
PubChem CID157302918
Molecular FormulaC34H33F4N5O4
Molecular Weight651.66 g/mol
Exact Mass651.25
IUPAC Name6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one
SMILESCC(C)(O)Cn1c(=O)[nH]c2cc(-c3ccc(C(F)(F)F)nc3)ccc21.CC(C)(O)Cn1c(=O)[nH]c2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C17H16F3N3O2.C17H17FN2O2/c1-16(2,25)9-23-13-5-3-10(7-12(13)22-15(23)24)11-4-6-14(21-8-11)17(18,19)20;1-17(2,22)10-20-15-8-5-12(9-14(15)19-16(20)21)11-3-6-13(18)7-4-11/h3-8,25H,9H2,1-2H3,(H,22,24);3-9,22H,10H2,1-2H3,(H,19,21)
InChIKeyBCCOIXOIIRYESM-UHFFFAOYSA-N
XLogP6.09
TPSA128.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one (CID 157302918) is 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one is CC(C)(O)Cn1c(=O)[nH]c2cc(-c3ccc(C(F)(F)F)nc3)ccc21.CC(C)(O)Cn1c(=O)[nH]c2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one?
The InChIKey is BCCOIXOIIRYESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2.C17H17FN2O2/c1-16(2,25)9-23-13-5-3-10(7-12(13)22-15(23)24)11-4-6-14(21-8-11)17(18,19)20;1-17(2,22)10-20-15-8-5-12(9-14(15)19-16(20)21)11-3-6-13(18)7-4-11/h3-8,25H,9H2,1-2H3,(H,22,24);3-9,22H,10H2,1-2H3,(H,19,21).
What are the key properties of 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one?
6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one has a molecular weight of 651.66 g/mol, XLogP of 6.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 157302918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).