1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

C24H29FN4O — CID 20814008

IUPAC1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CF)ccc21
InChIInChI=1S/C24H29FN4O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16-17H,11-12,14-15H2,1-4H3
InChIKeyPQMJAQHDRLGRTN-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.30
Rot. Bonds7

About 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 20814008) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID20814008
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CF)ccc21
InChIInChI=1S/C24H29FN4O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16-17H,11-12,14-15H2,1-4H3
InChIKeyPQMJAQHDRLGRTN-UHFFFAOYSA-N
XLogP5.30
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 20814008) is 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CF)ccc21.
What is the InChIKey of 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is PQMJAQHDRLGRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-16(2)11-12-27-20-10-9-18(14-25)13-19(20)26-23(27)15-28-21-7-5-6-8-22(21)29(17(3)4)24(28)30/h5-10,13,16-17H,11-12,14-15H2,1-4H3.
What are the key properties of 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 408.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(fluoromethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20814008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).