2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid

C15H15F5N4O3 — CID 122088600

IUPAC2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1)C(=O)O
InChIInChI=1S/C15H15F5N4O3/c1-7(11(25)26)6-24(2)13(27)21-8-3-4-9-10(5-8)23-12(22-9)14(16,17)15(18,19)20/h3-5,7H,6H2,1-2H3,(H,21,27)(H,22,23)(H,25,26)
InChIKeyRFNIASLOESOQAE-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.40
Rot. Bonds5

About 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid (PubChem CID 122088600) has the molecular formula C15H15F5N4O3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid
PubChem CID122088600
Molecular FormulaC15H15F5N4O3
Molecular Weight394.30 g/mol
Exact Mass394.11
IUPAC Name2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1)C(=O)O
InChIInChI=1S/C15H15F5N4O3/c1-7(11(25)26)6-24(2)13(27)21-8-3-4-9-10(5-8)23-12(22-9)14(16,17)15(18,19)20/h3-5,7H,6H2,1-2H3,(H,21,27)(H,22,23)(H,25,26)
InChIKeyRFNIASLOESOQAE-UHFFFAOYSA-N
XLogP3.40
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid (CID 122088600) is 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)Nc1ccc2nc(C(F)(F)C(F)(F)F)[nH]c2c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid?
The InChIKey is RFNIASLOESOQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N4O3/c1-7(11(25)26)6-24(2)13(27)21-8-3-4-9-10(5-8)23-12(22-9)14(16,17)15(18,19)20/h3-5,7H,6H2,1-2H3,(H,21,27)(H,22,23)(H,25,26).
What are the key properties of 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid has a molecular weight of 394.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[2-(1,1,2,2,2-pentafluoroethyl)-3H-benzimidazol-5-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122088600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).