2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide

C20H15F3N2O3 — CID 129114002

IUPAC2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)C(F)(F)F)c1ccc(C(=O)c2cccc3cnccc23)c(O)c1
InChIInChI=1S/C20H15F3N2O3/c1-11(25-19(28)20(21,22)23)12-5-6-16(17(26)9-12)18(27)15-4-2-3-13-10-24-8-7-14(13)15/h2-11,26H,1H3,(H,25,28)/t11-/m1/s1
InChIKeyHMYLKRZVJXYQBY-LLVKDONJSA-N
MW388.35 g/mol
LogP3.91
Rot. Bonds4

About 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide

2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide (PubChem CID 129114002) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide
PubChem CID129114002
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)C(F)(F)F)c1ccc(C(=O)c2cccc3cnccc23)c(O)c1
InChIInChI=1S/C20H15F3N2O3/c1-11(25-19(28)20(21,22)23)12-5-6-16(17(26)9-12)18(27)15-4-2-3-13-10-24-8-7-14(13)15/h2-11,26H,1H3,(H,25,28)/t11-/m1/s1
InChIKeyHMYLKRZVJXYQBY-LLVKDONJSA-N
XLogP3.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide (CID 129114002) is 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide is C[C@@H](NC(=O)C(F)(F)F)c1ccc(C(=O)c2cccc3cnccc23)c(O)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide?
The InChIKey is HMYLKRZVJXYQBY-LLVKDONJSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-11(25-19(28)20(21,22)23)12-5-6-16(17(26)9-12)18(27)15-4-2-3-13-10-24-8-7-14(13)15/h2-11,26H,1H3,(H,25,28)/t11-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide has a molecular weight of 388.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 129114002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).