4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one

C22H23F3N4O3 — CID 164522674

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
SMILESC[C@@H](Nc1nn(C)c(=O)c2ccc(O[C@H]3CCOC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O3/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)27-20-19-10-16(32-17-5-6-31-11-17)3-4-18(19)21(30)29(2)28-20/h3-4,7-10,12,17H,5-6,11,26H2,1-2H3,(H,27,28)/t12-,17+/m1/s1
InChIKeyQRKMGOVWQRKJIT-PXAZEXFGSA-N
MW448.45 g/mol
LogP3.88
Rot. Bonds5

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one (PubChem CID 164522674) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
PubChem CID164522674
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
SMILESC[C@@H](Nc1nn(C)c(=O)c2ccc(O[C@H]3CCOC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N4O3/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)27-20-19-10-16(32-17-5-6-31-11-17)3-4-18(19)21(30)29(2)28-20/h3-4,7-10,12,17H,5-6,11,26H2,1-2H3,(H,27,28)/t12-,17+/m1/s1
InChIKeyQRKMGOVWQRKJIT-PXAZEXFGSA-N
XLogP3.88
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(1-acetylpyrrolidin-3-yl)oxy-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylphthalazin-1-one
CID 175266213
6-[(3S)-1-acetylpyrrolidin-3-yl]oxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175375118
6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266215
2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine
CID 175986014
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175324522
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(methylamino)-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 164564292
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 166889955
3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 175762869
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide
CID 162763389
4-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine
CID 176752256
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one
CID 172782325
8-methyl-3-[(3S)-oxolan-3-yl]oxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 168985309

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one (CID 164522674) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one is C[C@@H](Nc1nn(C)c(=O)c2ccc(O[C@H]3CCOC3)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one?
The InChIKey is QRKMGOVWQRKJIT-PXAZEXFGSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c1-12(13-7-14(22(23,24)25)9-15(26)8-13)27-20-19-10-16(32-17-5-6-31-11-17)3-4-18(19)21(30)29(2)28-20/h3-4,7-10,12,17H,5-6,11,26H2,1-2H3,(H,27,28)/t12-,17+/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one has a molecular weight of 448.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one is sourced from PubChem (CID 164522674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).