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

C26H22ClF2N3O4 — CID 67181726

IUPAC(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cc(Cl)ccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H22ClF2N3O4/c27-18-7-8-19-23(14-18)30-31-32(25(19)34)12-11-20(26(35)36)24(33)10-3-15-1-4-16(5-2-15)17-6-9-21(28)22(29)13-17/h1-2,4-9,13-14,20,24,33H,3,10-12H2,(H,35,36)/t20-,24+/m0/s1
InChIKeyDSCXFJRETYBJBQ-GBXCKJPGSA-N
MW513.93 g/mol
LogP4.47
Rot. Bonds9

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

(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 67181726) has the molecular formula C26H22ClF2N3O4 and a molecular weight of 513.93 g/mol. Its IUPAC name is (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid
PubChem CID67181726
Molecular FormulaC26H22ClF2N3O4
Molecular Weight513.93 g/mol
Exact Mass513.13
IUPAC Name(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cc(Cl)ccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H22ClF2N3O4/c27-18-7-8-19-23(14-18)30-31-32(25(19)34)12-11-20(26(35)36)24(33)10-3-15-1-4-16(5-2-15)17-6-9-21(28)22(29)13-17/h1-2,4-9,13-14,20,24,33H,3,10-12H2,(H,35,36)/t20-,24+/m0/s1
InChIKeyDSCXFJRETYBJBQ-GBXCKJPGSA-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)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid with MolForge

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Related Compounds

3-Hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 11855189
5-[4-(4-Fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 11855731
(2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25008863
(2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009588
5-[4-(3,4-Difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 66671263
3-[4-Hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one
CID 66671416
2-[[4-(4-Chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825254
2-[[4-(4-Chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825387
2-{[2-(4'-chlorobiphenyl-4-yl)ethyl]sulfanyl}-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3(4H)-yl)butanoic acid
CID 66826792
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67181483
(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid
CID 67181497
(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid
CID 67181683

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid (CID 67181726) is (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid is O=C(O)[C@@H](CCn1nnc2cc(Cl)ccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is DSCXFJRETYBJBQ-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H22ClF2N3O4/c27-18-7-8-19-23(14-18)30-31-32(25(19)34)12-11-20(26(35)36)24(33)10-3-15-1-4-16(5-2-15)17-6-9-21(28)22(29)13-17/h1-2,4-9,13-14,20,24,33H,3,10-12H2,(H,35,36)/t20-,24+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid?
(2S,3R)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-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)-2-[2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67181726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).