5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one

C18H19ClFN3O — CID 56655730

IUPAC5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(F)ncc3Cl)cc21
InChIInChI=1S/C18H19ClFN3O/c1-18(2,3)10-23-14-6-5-11(7-15(14)22(4)17(23)24)12-8-16(20)21-9-13(12)19/h5-9H,10H2,1-4H3
InChIKeyTYFAZCSJGUXWBX-UHFFFAOYSA-N
MW347.82 g/mol
LogP4.24
Rot. Bonds2

About 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one

5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one (PubChem CID 56655730) has the molecular formula C18H19ClFN3O and a molecular weight of 347.82 g/mol. Its IUPAC name is 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
PubChem CID56655730
Molecular FormulaC18H19ClFN3O
Molecular Weight347.82 g/mol
Exact Mass347.12
IUPAC Name5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(F)ncc3Cl)cc21
InChIInChI=1S/C18H19ClFN3O/c1-18(2,3)10-23-14-6-5-11(7-15(14)22(4)17(23)24)12-8-16(20)21-9-13(12)19/h5-9H,10H2,1-4H3
InChIKeyTYFAZCSJGUXWBX-UHFFFAOYSA-N
XLogP4.24
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one?
The IUPAC name of 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one (CID 56655730) is 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(F)ncc3Cl)cc21.
What is the InChIKey of 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one?
The InChIKey is TYFAZCSJGUXWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O/c1-18(2,3)10-23-14-6-5-11(7-15(14)22(4)17(23)24)12-8-16(20)21-9-13(12)19/h5-9H,10H2,1-4H3.
What are the key properties of 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one?
5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one has a molecular weight of 347.82 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluoro-4-pyridinyl)-1-(2,2-dimethylpropyl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 56655730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).