2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C23H23F3N4O2 — CID 51661363

IUPAC2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H]1CCCN(c2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)C1
InChIInChI=1S/C23H23F3N4O2/c1-15-6-5-11-29(13-15)21-18-9-2-3-10-19(18)22(32)30(28-21)14-20(31)27-17-8-4-7-16(12-17)23(24,25)26/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H,27,31)/t15-/m1/s1
InChIKeyWATCGGVZDTWREQ-OAHLLOKOSA-N
MW444.46 g/mol
LogP4.29
Rot. Bonds4

About 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 51661363) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID51661363
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H]1CCCN(c2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)C1
InChIInChI=1S/C23H23F3N4O2/c1-15-6-5-11-29(13-15)21-18-9-2-3-10-19(18)22(32)30(28-21)14-20(31)27-17-8-4-7-16(12-17)23(24,25)26/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H,27,31)/t15-/m1/s1
InChIKeyWATCGGVZDTWREQ-OAHLLOKOSA-N
XLogP4.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxyphenyl)-2-[4-(3-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide
CID 46396947
N-(2-fluoro-4-methylphenyl)-2-[4-(3-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide
CID 46396969
3-(3-methylpiperidin-1-yl)-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
CID 108952355
N-(3,5-dimethylphenyl)-2-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 46396846
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 122278445
N-(3,5-dimethoxyphenyl)-2-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 53137015
2-[4-(3-methylpiperidin-1-yl)-2-oxoquinazolin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 50834473
N-(4-chlorophenyl)-2-(1-oxo-4-piperidin-1-ylphthalazin-2-yl)acetamide
CID 22425705
2-[3-(methylamino)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119920212
N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide
CID 53137095
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
2-[4-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 91904033

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 51661363) is 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is C[C@@H]1CCCN(c2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c3ccccc23)C1.
What is the InChIKey of 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WATCGGVZDTWREQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-15-6-5-11-29(13-15)21-18-9-2-3-10-19(18)22(32)30(28-21)14-20(31)27-17-8-4-7-16(12-17)23(24,25)26/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H,27,31)/t15-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 444.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 51661363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).