(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid

C26H22ClF2N3O4 — CID 67183259

IUPAC(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cc(F)c(F)cc2c1=O)[C@H](O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClF2N3O4/c27-18-8-6-17(7-9-18)16-4-1-15(2-5-16)3-10-24(33)19(26(35)36)11-12-32-25(34)20-13-21(28)22(29)14-23(20)30-31-32/h1-2,4-9,13-14,19,24,33H,3,10-12H2,(H,35,36)/t19-,24+/m0/s1
InChIKeyPIEYSUOJZOAJFM-YADARESESA-N
MW513.93 g/mol
LogP4.47
Rot. Bonds9

About (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid

(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid (PubChem CID 67183259) has the molecular formula C26H22ClF2N3O4 and a molecular weight of 513.93 g/mol. Its IUPAC name is (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
PubChem CID67183259
Molecular FormulaC26H22ClF2N3O4
Molecular Weight513.93 g/mol
Exact Mass513.13
IUPAC Name(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cc(F)c(F)cc2c1=O)[C@H](O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClF2N3O4/c27-18-8-6-17(7-9-18)16-4-1-15(2-5-16)3-10-24(33)19(26(35)36)11-12-32-25(34)20-13-21(28)22(29)14-23(20)30-31-32/h1-2,4-9,13-14,19,24,33H,3,10-12H2,(H,35,36)/t19-,24+/m0/s1
InChIKeyPIEYSUOJZOAJFM-YADARESESA-N
XLogP4.47
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.93
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid (CID 67183259) is (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid is O=C(O)[C@@H](CCn1nnc2cc(F)c(F)cc2c1=O)[C@H](O)CCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The InChIKey is PIEYSUOJZOAJFM-YADARESESA-N. The full InChI is InChI=1S/C26H22ClF2N3O4/c27-18-8-6-17(7-9-18)16-4-1-15(2-5-16)3-10-24(33)19(26(35)36)11-12-32-25(34)20-13-21(28)22(29)14-23(20)30-31-32/h1-2,4-9,13-14,19,24,33H,3,10-12H2,(H,35,36)/t19-,24+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid has a molecular weight of 513.93 g/mol, XLogP of 4.47, 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-(4-chlorophenyl)phenyl]-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67183259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).