3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C27H24F3N3O4 — CID 11855189

IUPAC3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N3O4/c28-27(29,30)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(34)22(26(36)37)15-16-33-25(35)21-3-1-2-4-23(21)31-32-33/h1-6,8-13,22,24,34H,7,14-16H2,(H,36,37)
InChIKeyXFJGERHIHWPEQI-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.56
Rot. Bonds9

About 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 11855189) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID11855189
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N3O4/c28-27(29,30)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(34)22(26(36)37)15-16-33-25(35)21-3-1-2-4-23(21)31-32-33/h1-6,8-13,22,24,34H,7,14-16H2,(H,36,37)
InChIKeyXFJGERHIHWPEQI-UHFFFAOYSA-N
XLogP4.56
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 11855189) is 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is O=C(O)C(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is XFJGERHIHWPEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c28-27(29,30)20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(34)22(26(36)37)15-16-33-25(35)21-3-1-2-4-23(21)31-32-33/h1-6,8-13,22,24,34H,7,14-16H2,(H,36,37).
What are the key properties of 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 511.50 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 11855189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).