2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one

C26H20F3N3O4 — CID 163502250

IUPAC2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one
SMILESCn1nc(-c2ccc(N3CCC(Oc4cccc(OC(F)(F)F)c4)C3=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H20F3N3O4/c1-31-24(33)21-8-3-2-7-20(21)23(30-31)16-9-11-17(12-10-16)32-14-13-22(25(32)34)35-18-5-4-6-19(15-18)36-26(27,28)29/h2-12,15,22H,13-14H2,1H3
InChIKeyCVTNOFJUOHDABU-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.68
Rot. Bonds5

About 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one

2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one (PubChem CID 163502250) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one
PubChem CID163502250
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one
SMILESCn1nc(-c2ccc(N3CCC(Oc4cccc(OC(F)(F)F)c4)C3=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H20F3N3O4/c1-31-24(33)21-8-3-2-7-20(21)23(30-31)16-9-11-17(12-10-16)32-14-13-22(25(32)34)35-18-5-4-6-19(15-18)36-26(27,28)29/h2-12,15,22H,13-14H2,1H3
InChIKeyCVTNOFJUOHDABU-UHFFFAOYSA-N
XLogP4.68
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-2-one
CID 139544152
4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
CID 22079228
[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
CID 153322544
3-amino-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 19710959
(3R)-3-(4-hydroxypiperidin-1-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 95904468
[4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
CID 153322546
2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1291720
4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171631032
4-[2-oxo-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465808
N-[(3S)-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 95627572
5-methyl-2-(trifluoromethoxy)phenanthridin-6-one
CID 138967804
4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid
CID 139531425

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one (CID 163502250) is 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one is Cn1nc(-c2ccc(N3CCC(Oc4cccc(OC(F)(F)F)c4)C3=O)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one?
The InChIKey is CVTNOFJUOHDABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-31-24(33)21-8-3-2-7-20(21)23(30-31)16-9-11-17(12-10-16)32-14-13-22(25(32)34)35-18-5-4-6-19(15-18)36-26(27,28)29/h2-12,15,22H,13-14H2,1H3.
What are the key properties of 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one?
2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one has a molecular weight of 495.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 163502250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).