N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

C21H25F3N4O4 — CID 162364146

IUPACN-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(=O)N1C[C@H](O)C[C@H](NC(=O)Cn2nc(C(C)C)c3cc(C(F)(F)F)ccc3c2=O)C1
InChIInChI=1S/C21H25F3N4O4/c1-11(2)19-17-6-13(21(22,23)24)4-5-16(17)20(32)28(26-19)10-18(31)25-14-7-15(30)9-27(8-14)12(3)29/h4-6,11,14-15,30H,7-10H2,1-3H3,(H,25,31)/t14-,15+/m0/s1
InChIKeyAFMPJYKFQQLKQN-LSDHHAIUSA-N
MW454.45 g/mol
LogP1.64
Rot. Bonds4

About N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (PubChem CID 162364146) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
PubChem CID162364146
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC NameN-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(=O)N1C[C@H](O)C[C@H](NC(=O)Cn2nc(C(C)C)c3cc(C(F)(F)F)ccc3c2=O)C1
InChIInChI=1S/C21H25F3N4O4/c1-11(2)19-17-6-13(21(22,23)24)4-5-16(17)20(32)28(26-19)10-18(31)25-14-7-15(30)9-27(8-14)12(3)29/h4-6,11,14-15,30H,7-10H2,1-3H3,(H,25,31)/t14-,15+/m0/s1
InChIKeyAFMPJYKFQQLKQN-LSDHHAIUSA-N
XLogP1.64
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (CID 162364146) is N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is CC(=O)N1C[C@H](O)C[C@H](NC(=O)Cn2nc(C(C)C)c3cc(C(F)(F)F)ccc3c2=O)C1.
What is the InChIKey of N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The InChIKey is AFMPJYKFQQLKQN-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-11(2)19-17-6-13(21(22,23)24)4-5-16(17)20(32)28(26-19)10-18(31)25-14-7-15(30)9-27(8-14)12(3)29/h4-6,11,14-15,30H,7-10H2,1-3H3,(H,25,31)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide has a molecular weight of 454.45 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-1-acetyl-5-hydroxypiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 162364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).