[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C25H20F3N3O4 — CID 2498550

IUPAC[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3N3O4/c1-14-10-20(15(2)31(14)17-7-5-6-16(11-17)25(26,27)28)22(32)13-35-23(33)12-21-18-8-3-4-9-19(18)24(34)30-29-21/h3-11H,12-13H2,1-2H3,(H,30,34)
InChIKeyNVPTVLDJKWNVIN-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.32
Rot. Bonds6

About [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 2498550) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID2498550
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3N3O4/c1-14-10-20(15(2)31(14)17-7-5-6-16(11-17)25(26,27)28)22(32)13-35-23(33)12-21-18-8-3-4-9-19(18)24(34)30-29-21/h3-11H,12-13H2,1-2H3,(H,30,34)
InChIKeyNVPTVLDJKWNVIN-UHFFFAOYSA-N
XLogP4.32
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 2498550) is [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is NVPTVLDJKWNVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-14-10-20(15(2)31(14)17-7-5-6-16(11-17)25(26,27)28)22(32)13-35-23(33)12-21-18-8-3-4-9-19(18)24(34)30-29-21/h3-11H,12-13H2,1-2H3,(H,30,34).
What are the key properties of [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 483.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 2498550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).