1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide

C20H18FN3O2 — CID 171799535

IUPAC1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)ncn2C1=CC(C)(C)O1)c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-20(2)11-18(26-20)24-12-22-16-10-13(4-9-17(16)24)19(25)23(3)15-7-5-14(21)6-8-15/h4-12H,1-3H3
InChIKeyHKFLLXZUKWNCCO-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.06
Rot. Bonds3

About 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide

1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide (PubChem CID 171799535) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide
PubChem CID171799535
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)ncn2C1=CC(C)(C)O1)c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-20(2)11-18(26-20)24-12-22-16-10-13(4-9-17(16)24)19(25)23(3)15-7-5-14(21)6-8-15/h4-12H,1-3H3
InChIKeyHKFLLXZUKWNCCO-UHFFFAOYSA-N
XLogP4.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide (CID 171799535) is 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide is CN(C(=O)c1ccc2c(c1)ncn2C1=CC(C)(C)O1)c1ccc(F)cc1.
What is the InChIKey of 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide?
The InChIKey is HKFLLXZUKWNCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-20(2)11-18(26-20)24-12-22-16-10-13(4-9-17(16)24)19(25)23(3)15-7-5-14(21)6-8-15/h4-12H,1-3H3.
What are the key properties of 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide?
1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyloxet-2-yl)-N-(4-fluorophenyl)-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 171799535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).