N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

C23H20F3NO5 — CID 88673720

IUPACN-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1O[C@@H](Cc2cccc3c2C(=O)c2ccccc2C3=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C23H20F3NO5/c1-11-19(28)17(27-22(31)23(24,25)26)10-13(32-11)9-12-5-4-8-16-18(12)21(30)15-7-3-2-6-14(15)20(16)29/h2-8,11,13,17,19,28H,9-10H2,1H3,(H,27,31)/t11-,13-,17-,19+/m0/s1
InChIKeyFMDPLXNLFBMLKF-GATJQBSYSA-N
MW447.41 g/mol
LogP2.59
Rot. Bonds3

About N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 88673720) has the molecular formula C23H20F3NO5 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID88673720
Molecular FormulaC23H20F3NO5
Molecular Weight447.41 g/mol
Exact Mass447.13
IUPAC NameN-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1O[C@@H](Cc2cccc3c2C(=O)c2ccccc2C3=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C23H20F3NO5/c1-11-19(28)17(27-22(31)23(24,25)26)10-13(32-11)9-12-5-4-8-16-18(12)21(30)15-7-3-2-6-14(15)20(16)29/h2-8,11,13,17,19,28H,9-10H2,1H3,(H,27,31)/t11-,13-,17-,19+/m0/s1
InChIKeyFMDPLXNLFBMLKF-GATJQBSYSA-N
XLogP2.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide with MolForge

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

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2,9,11,18-tetraoxo-19-oxapentacyclo[8.8.1.01,10.03,8.012,17]nonadeca-5,12,14,16-tetraen-5-yl)methyl]oxan-4-yl]acetamide
CID 88671182
[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 88671130
2,2,2-trifluoro-N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(hydroxymethyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 88679314
N-[(2R,3R,4S,6R)-6-[[(1S)-3-ethyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88679176
[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-methylcarbamate
CID 88696260
2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
CID 88671422
[(4S)-2,5,12-trihydroxy-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-chlorophenyl)carbamate
CID 57265917
N-[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-(methoxymethoxy)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 88792265
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-(2-phenylsulfanylacetyl)-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 21123396
[(2S,4S)-2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate
CID 88703903
N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide
CID 162576238
N-[(2S,3S,4R,6R)-6-[[(1S,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 140868304

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 88673720) is N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is C[C@@H]1O[C@@H](Cc2cccc3c2C(=O)c2ccccc2C3=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is FMDPLXNLFBMLKF-GATJQBSYSA-N. The full InChI is InChI=1S/C23H20F3NO5/c1-11-19(28)17(27-22(31)23(24,25)26)10-13(32-11)9-12-5-4-8-16-18(12)21(30)15-7-3-2-6-14(15)20(16)29/h2-8,11,13,17,19,28H,9-10H2,1H3,(H,27,31)/t11-,13-,17-,19+/m0/s1.
What are the key properties of N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 447.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,6S)-6-[(9,10-dioxoanthracen-1-yl)methyl]-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88673720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).