6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one

C21H19F3N4O3 — CID 86297158

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(CCC(F)(F)F)c2ccccn2)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C21H19F3N4O3/c1-11-17(12(2)31-28-11)13-9-14(18-15(10-13)26-19(29)27-18)20(30,6-7-21(22,23)24)16-5-3-4-8-25-16/h3-5,8-10,30H,6-7H2,1-2H3,(H2,26,27,29)
InChIKeyDEYCKSXAMKJVPC-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.10
Rot. Bonds5

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one

6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 86297158) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID86297158
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(CCC(F)(F)F)c2ccccn2)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C21H19F3N4O3/c1-11-17(12(2)31-28-11)13-9-14(18-15(10-13)26-19(29)27-18)20(30,6-7-21(22,23)24)16-5-3-4-8-25-16/h3-5,8-10,30H,6-7H2,1-2H3,(H2,26,27,29)
InChIKeyDEYCKSXAMKJVPC-UHFFFAOYSA-N
XLogP4.10
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one (CID 86297158) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one is Cc1noc(C)c1-c1cc(C(O)(CCC(F)(F)F)c2ccccn2)c2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DEYCKSXAMKJVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-11-17(12(2)31-28-11)13-9-14(18-15(10-13)26-19(29)27-18)20(30,6-7-21(22,23)24)16-5-3-4-8-25-16/h3-5,8-10,30H,6-7H2,1-2H3,(H2,26,27,29).
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 432.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(4,4,4-trifluoro-1-hydroxy-1-pyridin-2-ylbutyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 86297158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).