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

C26H23ClFN3O4 — CID 67182974

IUPAC(2S,3R)-5-[4-(4-chlorophenyl)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(Cl)cc2)cc1
InChIInChI=1S/C26H23ClFN3O4/c27-19-11-9-18(10-12-19)17-7-4-16(5-8-17)6-13-23(32)20(26(34)35)14-15-31-25(33)24-21(28)2-1-3-22(24)29-30-31/h1-5,7-12,20,23,32H,6,13-15H2,(H,34,35)/t20-,23+/m0/s1
InChIKeyHNVGPYKTSIMXNL-NZQKXSOJSA-N
MW495.94 g/mol
LogP4.34
Rot. Bonds9

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

(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid (PubChem CID 67182974) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is (2S,3R)-5-[4-(4-chlorophenyl)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-(4-chlorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
PubChem CID67182974
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name(2S,3R)-5-[4-(4-chlorophenyl)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(Cl)cc2)cc1
InChIInChI=1S/C26H23ClFN3O4/c27-19-11-9-18(10-12-19)17-7-4-16(5-8-17)6-13-23(32)20(26(34)35)14-15-31-25(33)24-21(28)2-1-3-22(24)29-30-31/h1-5,7-12,20,23,32H,6,13-15H2,(H,34,35)/t20-,23+/m0/s1
InChIKeyHNVGPYKTSIMXNL-NZQKXSOJSA-N
XLogP4.34
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.34
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-(4-chlorophenyl)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-(4-chlorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid (CID 67182974) is (2S,3R)-5-[4-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)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(Cl)cc2)cc1.
What is the InChIKey of (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The InChIKey is HNVGPYKTSIMXNL-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c27-19-11-9-18(10-12-19)17-7-4-16(5-8-17)6-13-23(32)20(26(34)35)14-15-31-25(33)24-21(28)2-1-3-22(24)29-30-31/h1-5,7-12,20,23,32H,6,13-15H2,(H,34,35)/t20-,23+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
(2S,3R)-5-[4-(4-chlorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid has a molecular weight of 495.94 g/mol, XLogP of 4.34, 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-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67182974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).