[4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate

C27H21F3N4O5 — CID 153322542

IUPAC[4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1NC1CCN(c2ccc(-c3nn(OC(=O)C(F)(F)F)c(=O)c4ccccc34)cc2)C1=O
InChIInChI=1S/C27H21F3N4O5/c1-38-22-9-5-4-8-20(22)31-21-14-15-33(25(21)36)17-12-10-16(11-13-17)23-18-6-2-3-7-19(18)24(35)34(32-23)39-26(37)27(28,29)30/h2-13,21,31H,14-15H2,1H3
InChIKeyVPMUQXHDYRFMOT-UHFFFAOYSA-N
MW538.48 g/mol
LogP3.81
Rot. Bonds6

About [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate

[4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 153322542) has the molecular formula C27H21F3N4O5 and a molecular weight of 538.48 g/mol. Its IUPAC name is [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID153322542
Molecular FormulaC27H21F3N4O5
Molecular Weight538.48 g/mol
Exact Mass538.15
IUPAC Name[4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1NC1CCN(c2ccc(-c3nn(OC(=O)C(F)(F)F)c(=O)c4ccccc34)cc2)C1=O
InChIInChI=1S/C27H21F3N4O5/c1-38-22-9-5-4-8-20(22)31-21-14-15-33(25(21)36)17-12-10-16(11-13-17)23-18-6-2-3-7-19(18)24(35)34(32-23)39-26(37)27(28,29)30/h2-13,21,31H,14-15H2,1H3
InChIKeyVPMUQXHDYRFMOT-UHFFFAOYSA-N
XLogP3.81
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate (CID 153322542) is [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate is COc1ccccc1NC1CCN(c2ccc(-c3nn(OC(=O)C(F)(F)F)c(=O)c4ccccc34)cc2)C1=O.
What is the InChIKey of [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is VPMUQXHDYRFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O5/c1-38-22-9-5-4-8-20(22)31-21-14-15-33(25(21)36)17-12-10-16(11-13-17)23-18-6-2-3-7-19(18)24(35)34(32-23)39-26(37)27(28,29)30/h2-13,21,31H,14-15H2,1H3.
What are the key properties of [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
[4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 538.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153322542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).