2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid

C20H13F6N3O4 — CID 15713963

IUPAC2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C20H13F6N3O4/c21-19(22,23)10-5-11(20(24,25)26)7-12(6-10)27-16(30)9-29-18(33)14-4-2-1-3-13(14)15(28-29)8-17(31)32/h1-7H,8-9H2,(H,27,30)(H,31,32)
InChIKeyBHKGNRQUAIGVSM-UHFFFAOYSA-N
MW473.33 g/mol
LogP3.70
Rot. Bonds5

About 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 15713963) has the molecular formula C20H13F6N3O4 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID15713963
Molecular FormulaC20H13F6N3O4
Molecular Weight473.33 g/mol
Exact Mass473.08
IUPAC Name2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C20H13F6N3O4/c21-19(22,23)10-5-11(20(24,25)26)7-12(6-10)27-16(30)9-29-18(33)14-4-2-1-3-13(14)15(28-29)8-17(31)32/h1-7H,8-9H2,(H,27,30)(H,31,32)
InChIKeyBHKGNRQUAIGVSM-UHFFFAOYSA-N
XLogP3.70
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
CID 15713970
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 60620663
2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51661363
2-[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]acetic acid
CID 153189612
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 29417044
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylphenyl)acetamide
CID 17129197
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
6-oxo-1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-N-phenylpyridazine-3-carboxamide
CID 26845038
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 122278445

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid (CID 15713963) is 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is BHKGNRQUAIGVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3O4/c21-19(22,23)10-5-11(20(24,25)26)7-12(6-10)27-16(30)9-29-18(33)14-4-2-1-3-13(14)15(28-29)8-17(31)32/h1-7H,8-9H2,(H,27,30)(H,31,32).
What are the key properties of 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 473.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 15713963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).