3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid

C20H15ClF3N3O4 — CID 177060684

IUPAC3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-n2ccnc(Nc3ccc(OC(F)(F)F)cc3Cl)c2=O)cc1
InChIInChI=1S/C20H15ClF3N3O4/c21-15-11-14(31-20(22,23)24)6-7-16(15)26-18-19(30)27(10-9-25-18)13-4-1-12(2-5-13)3-8-17(28)29/h1-2,4-7,9-11H,3,8H2,(H,25,26)(H,28,29)
InChIKeyRNZGONNBFTZNIT-UHFFFAOYSA-N
MW453.80 g/mol
LogP4.55
Rot. Bonds7

About 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid

3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid (PubChem CID 177060684) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
PubChem CID177060684
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Name3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-n2ccnc(Nc3ccc(OC(F)(F)F)cc3Cl)c2=O)cc1
InChIInChI=1S/C20H15ClF3N3O4/c21-15-11-14(31-20(22,23)24)6-7-16(15)26-18-19(30)27(10-9-25-18)13-4-1-12(2-5-13)3-8-17(28)29/h1-2,4-7,9-11H,3,8H2,(H,25,26)(H,28,29)
InChIKeyRNZGONNBFTZNIT-UHFFFAOYSA-N
XLogP4.55
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
CID 177060408
3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060723
3-(2-chloro-4-cyclopentyloxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060611
3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid
CID 177060478
N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060477
N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060404
3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
CID 177060378
N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060546
3-(2-fluoro-5-hydroxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060397
1-(4-chlorophenyl)-3-(2-phenylethylamino)pyrazin-2-one
CID 46337473
3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 162216346
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid (CID 177060684) is 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-n2ccnc(Nc3ccc(OC(F)(F)F)cc3Cl)c2=O)cc1.
What is the InChIKey of 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid?
The InChIKey is RNZGONNBFTZNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c21-15-11-14(31-20(22,23)24)6-7-16(15)26-18-19(30)27(10-9-25-18)13-4-1-12(2-5-13)3-8-17(28)29/h1-2,4-7,9-11H,3,8H2,(H,25,26)(H,28,29).
What are the key properties of 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid?
3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid has a molecular weight of 453.80 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 177060684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).