N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide

C13H20F3N3O2 — CID 110885022

IUPACN-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
SMILESCCCCN(C)C(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-4-5-7-18(2)10(20)9-12(21,13(14,15)16)11-17-6-8-19(11)3/h6,8,21H,4-5,7,9H2,1-3H3
InChIKeyYIHVWEYTPGFXRY-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.82
Rot. Bonds6

About N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide

N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 110885022) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
PubChem CID110885022
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC NameN-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide
SMILESCCCCN(C)C(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-4-5-7-18(2)10(20)9-12(21,13(14,15)16)11-17-6-8-19(11)3/h6,8,21H,4-5,7,9H2,1-3H3
InChIKeyYIHVWEYTPGFXRY-UHFFFAOYSA-N
XLogP1.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide (CID 110885022) is N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide is CCCCN(C)C(=O)CC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is YIHVWEYTPGFXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-4-5-7-18(2)10(20)9-12(21,13(14,15)16)11-17-6-8-19(11)3/h6,8,21H,4-5,7,9H2,1-3H3.
What are the key properties of N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 307.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,4,4-trifluoro-3-hydroxy-N-methyl-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 110885022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).