4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide

C16H18F3N3O3 — CID 55868014

IUPAC4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide
SMILESCN(Cc1ccccc1O)C(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-21-8-7-20-14(21)15(25,16(17,18)19)9-13(24)22(2)10-11-5-3-4-6-12(11)23/h3-8,23,25H,9-10H2,1-2H3
InChIKeyWHSMRHFCPAVBAZ-UHFFFAOYSA-N
MW357.33 g/mol
LogP1.92
Rot. Bonds5

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

4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 55868014) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide
PubChem CID55868014
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide
SMILESCN(Cc1ccccc1O)C(=O)CC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-21-8-7-20-14(21)15(25,16(17,18)19)9-13(24)22(2)10-11-5-3-4-6-12(11)23/h3-8,23,25H,9-10H2,1-2H3
InChIKeyWHSMRHFCPAVBAZ-UHFFFAOYSA-N
XLogP1.92
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide (CID 55868014) is 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide is CN(Cc1ccccc1O)C(=O)CC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is WHSMRHFCPAVBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-21-8-7-20-14(21)15(25,16(17,18)19)9-13(24)22(2)10-11-5-3-4-6-12(11)23/h3-8,23,25H,9-10H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide?
4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 357.33 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-N-[(2-hydroxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 55868014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).