2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid

C17H20F3N3O3 — CID 119198889

IUPAC2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)O
InChIInChI=1S/C17H20F3N3O3/c1-5-16(4,15(25)26)22-13(24)10-6-7-12-11(8-10)21-14(17(18,19)20)23(12)9(2)3/h6-9H,5H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyZPJHTWBFRBUKTR-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.62
Rot. Bonds5

About 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid

2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid (PubChem CID 119198889) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
PubChem CID119198889
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)O
InChIInChI=1S/C17H20F3N3O3/c1-5-16(4,15(25)26)22-13(24)10-6-7-12-11(8-10)21-14(17(18,19)20)23(12)9(2)3/h6-9H,5H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyZPJHTWBFRBUKTR-UHFFFAOYSA-N
XLogP3.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid (CID 119198889) is 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid is CCC(C)(NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid?
The InChIKey is ZPJHTWBFRBUKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-5-16(4,15(25)26)22-13(24)10-6-7-12-11(8-10)21-14(17(18,19)20)23(12)9(2)3/h6-9H,5H2,1-4H3,(H,22,24)(H,25,26).
What are the key properties of 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid?
2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid has a molecular weight of 371.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119198889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).