(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid

C26H22F3N3O4 — CID 67182247

IUPAC(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cccc(F)c2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H22F3N3O4/c27-19-10-9-17(14-21(19)29)16-7-4-15(5-8-16)6-11-23(33)18(26(35)36)12-13-32-25(34)24-20(28)2-1-3-22(24)30-31-32/h1-5,7-10,14,18,23,33H,6,11-13H2,(H,35,36)/t18-,23+/m0/s1
InChIKeyXNVJCLBUQGCIFK-FDDCHVKYSA-N
MW497.47 g/mol
LogP3.96
Rot. Bonds9

About (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid

(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid (PubChem CID 67182247) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
PubChem CID67182247
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Name(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cccc(F)c2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H22F3N3O4/c27-19-10-9-17(14-21(19)29)16-7-4-15(5-8-16)6-11-23(33)18(26(35)36)12-13-32-25(34)24-20(28)2-1-3-22(24)30-31-32/h1-5,7-10,14,18,23,33H,6,11-13H2,(H,35,36)/t18-,23+/m0/s1
InChIKeyXNVJCLBUQGCIFK-FDDCHVKYSA-N
XLogP3.96
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid (CID 67182247) is (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid is O=C(O)[C@@H](CCn1nnc2cccc(F)c2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The InChIKey is XNVJCLBUQGCIFK-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c27-19-10-9-17(14-21(19)29)16-7-4-15(5-8-16)6-11-23(33)18(26(35)36)12-13-32-25(34)24-20(28)2-1-3-22(24)30-31-32/h1-5,7-10,14,18,23,33H,6,11-13H2,(H,35,36)/t18-,23+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid has a molecular weight of 497.47 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67182247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).