(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid

C24H23F3N4O10 — CID 168848824

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid
SMILESC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C24H23F3N4O10/c1-10(28-16(32)9-31-21(36)12-4-2-3-5-13(12)29-30-31)11-6-7-14(41-24(25,26)27)15(8-11)39-23-19(35)17(33)18(34)20(40-23)22(37)38/h2-8,10,17-20,23,33-35H,9H2,1H3,(H,28,32)(H,37,38)/t10-,17-,18-,19+,20-,23+/m0/s1
InChIKeyHVPRCHYRGVOYII-RPJFOLSISA-N
MW584.46 g/mol
LogP-0.16
Rot. Bonds8

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid (PubChem CID 168848824) has the molecular formula C24H23F3N4O10 and a molecular weight of 584.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid
PubChem CID168848824
Molecular FormulaC24H23F3N4O10
Molecular Weight584.46 g/mol
Exact Mass584.14
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid
SMILESC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C24H23F3N4O10/c1-10(28-16(32)9-31-21(36)12-4-2-3-5-13(12)29-30-31)11-6-7-14(41-24(25,26)27)15(8-11)39-23-19(35)17(33)18(34)20(40-23)22(37)38/h2-8,10,17-20,23,33-35H,9H2,1H3,(H,28,32)(H,37,38)/t10-,17-,18-,19+,20-,23+/m0/s1
InChIKeyHVPRCHYRGVOYII-RPJFOLSISA-N
XLogP-0.16
TPSA202.56 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.46
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349642
2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47042855
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 121349742
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349764
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879254
methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide
CID 142799012
N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 46649392

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid (CID 168848824) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid is C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid?
The InChIKey is HVPRCHYRGVOYII-RPJFOLSISA-N. The full InChI is InChI=1S/C24H23F3N4O10/c1-10(28-16(32)9-31-21(36)12-4-2-3-5-13(12)29-30-31)11-6-7-14(41-24(25,26)27)15(8-11)39-23-19(35)17(33)18(34)20(40-23)22(37)38/h2-8,10,17-20,23,33-35H,9H2,1H3,(H,28,32)(H,37,38)/t10-,17-,18-,19+,20-,23+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid has a molecular weight of 584.46 g/mol, XLogP of -0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-[(1S)-1-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]ethyl]-2-(trifluoromethoxy)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 168848824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).