3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one

C20H21F2N3O — CID 16721052

IUPAC3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Nc3ccc(F)cc3F)ccc2n1CC1CCCCC1
InChIInChI=1S/C20H21F2N3O/c21-14-6-8-17(16(22)10-14)23-15-7-9-19-18(11-15)24-20(26)25(19)12-13-4-2-1-3-5-13/h6-11,13,23H,1-5,12H2,(H,24,26)
InChIKeyOXAPWQMWCQHKMT-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.93
Rot. Bonds4

About 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one

3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one (PubChem CID 16721052) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one
PubChem CID16721052
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC Name3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Nc3ccc(F)cc3F)ccc2n1CC1CCCCC1
InChIInChI=1S/C20H21F2N3O/c21-14-6-8-17(16(22)10-14)23-15-7-9-19-18(11-15)24-20(26)25(19)12-13-4-2-1-3-5-13/h6-11,13,23H,1-5,12H2,(H,24,26)
InChIKeyOXAPWQMWCQHKMT-UHFFFAOYSA-N
XLogP4.93
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one?
The IUPAC name of 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one (CID 16721052) is 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one is O=c1[nH]c2cc(Nc3ccc(F)cc3F)ccc2n1CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one?
The InChIKey is OXAPWQMWCQHKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O/c21-14-6-8-17(16(22)10-14)23-15-7-9-19-18(11-15)24-20(26)25(19)12-13-4-2-1-3-5-13/h6-11,13,23H,1-5,12H2,(H,24,26).
What are the key properties of 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one?
3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one has a molecular weight of 357.40 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-6-(2,4-difluoroanilino)-1H-benzimidazol-2-one is sourced from PubChem (CID 16721052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).