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

C26H23ClFN3O4 — CID 68888117

IUPAC(2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESO=C(O)[C@H](CCn1nnc2ccccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C26H23ClFN3O4/c27-21-11-10-18(15-22(21)28)17-8-5-16(6-9-17)7-12-24(32)20(26(34)35)13-14-31-25(33)19-3-1-2-4-23(19)29-30-31/h1-6,8-11,15,20,24,32H,7,12-14H2,(H,34,35)/t20-,24-/m1/s1
InChIKeyRKUVHBRUTXLBOM-HYBUGGRVSA-N
MW495.94 g/mol
LogP4.34
Rot. Bonds9

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

(2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 68888117) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID68888117
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name(2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESO=C(O)[C@H](CCn1nnc2ccccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C26H23ClFN3O4/c27-21-11-10-18(15-22(21)28)17-8-5-16(6-9-17)7-12-24(32)20(26(34)35)13-14-31-25(33)19-3-1-2-4-23(19)29-30-31/h1-6,8-11,15,20,24,32H,7,12-14H2,(H,34,35)/t20-,24-/m1/s1
InChIKeyRKUVHBRUTXLBOM-HYBUGGRVSA-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 (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The IUPAC name of (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 68888117) is (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The canonical SMILES for (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is O=C(O)[C@H](CCn1nnc2ccccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is RKUVHBRUTXLBOM-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c27-21-11-10-18(15-22(21)28)17-8-5-16(6-9-17)7-12-24(32)20(26(34)35)13-14-31-25(33)19-3-1-2-4-23(19)29-30-31/h1-6,8-11,15,20,24,32H,7,12-14H2,(H,34,35)/t20-,24-/m1/s1.
What are the key properties of (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic 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 (2R,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 68888117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).