N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide

C17H20FN3O2 — CID 126770065

IUPACN-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide
SMILESCC1(C)CC(NC(=O)c2cncn2-c2ccc(F)cc2)CCO1
InChIInChI=1S/C17H20FN3O2/c1-17(2)9-13(7-8-23-17)20-16(22)15-10-19-11-21(15)14-5-3-12(18)4-6-14/h3-6,10-11,13H,7-9H2,1-2H3,(H,20,22)
InChIKeyNMLQSSXXECOFFA-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.70
Rot. Bonds3

About N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide

N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide (PubChem CID 126770065) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide
PubChem CID126770065
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC NameN-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide
SMILESCC1(C)CC(NC(=O)c2cncn2-c2ccc(F)cc2)CCO1
InChIInChI=1S/C17H20FN3O2/c1-17(2)9-13(7-8-23-17)20-16(22)15-10-19-11-21(15)14-5-3-12(18)4-6-14/h3-6,10-11,13H,7-9H2,1-2H3,(H,20,22)
InChIKeyNMLQSSXXECOFFA-UHFFFAOYSA-N
XLogP2.70
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide (CID 126770065) is N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide is CC1(C)CC(NC(=O)c2cncn2-c2ccc(F)cc2)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide?
The InChIKey is NMLQSSXXECOFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(2)9-13(7-8-23-17)20-16(22)15-10-19-11-21(15)14-5-3-12(18)4-6-14/h3-6,10-11,13H,7-9H2,1-2H3,(H,20,22).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide?
N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)imidazole-4-carboxamide is sourced from PubChem (CID 126770065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).