(2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide

C14H17F3N4O — CID 95636298

IUPAC(2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCC(C)[C@H](NCC(F)(F)F)C(=O)Nn1cnc2ccccc21
InChIInChI=1S/C14H17F3N4O/c1-9(2)12(18-7-14(15,16)17)13(22)20-21-8-19-10-5-3-4-6-11(10)21/h3-6,8-9,12,18H,7H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyILSTXEMAAPKZRS-LBPRGKRZSA-N
MW314.31 g/mol
LogP2.28
Rot. Bonds5

About (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide

(2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide (PubChem CID 95636298) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
PubChem CID95636298
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name(2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide
SMILESCC(C)[C@H](NCC(F)(F)F)C(=O)Nn1cnc2ccccc21
InChIInChI=1S/C14H17F3N4O/c1-9(2)12(18-7-14(15,16)17)13(22)20-21-8-19-10-5-3-4-6-11(10)21/h3-6,8-9,12,18H,7H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyILSTXEMAAPKZRS-LBPRGKRZSA-N
XLogP2.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The IUPAC name of (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide (CID 95636298) is (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide.
What is the SMILES notation for (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The canonical SMILES for (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide is CC(C)[C@H](NCC(F)(F)F)C(=O)Nn1cnc2ccccc21.
What is the InChIKey of (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
The InChIKey is ILSTXEMAAPKZRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-9(2)12(18-7-14(15,16)17)13(22)20-21-8-19-10-5-3-4-6-11(10)21/h3-6,8-9,12,18H,7H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide?
(2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide has a molecular weight of 314.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(benzimidazol-1-yl)-3-methyl-2-(2,2,2-trifluoroethylamino)butanamide is sourced from PubChem (CID 95636298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).