3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide

C27H23F3N2O8 — CID 69201366

IUPAC3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide
SMILESNC(=O)C12Cc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)c(O)c3C(O)=C1C(=O)C1(O)C(=O)CC(O)CC1C2
InChIInChI=1S/C27H23F3N2O8/c28-27(29,30)13-3-1-2-11(6-13)23(38)32-16-5-4-12-9-25(24(31)39)10-14-7-15(33)8-17(34)26(14,40)22(37)19(25)21(36)18(12)20(16)35/h1-6,14-15,33,35-36,40H,7-10H2,(H2,31,39)(H,32,38)
InChIKeyULFQFICZISTMCU-UHFFFAOYSA-N
MW560.48 g/mol
LogP2.00
Rot. Bonds3

About 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide

3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide (PubChem CID 69201366) has the molecular formula C27H23F3N2O8 and a molecular weight of 560.48 g/mol. Its IUPAC name is 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide.

Molecular Properties

Compound Name3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide
PubChem CID69201366
Molecular FormulaC27H23F3N2O8
Molecular Weight560.48 g/mol
Exact Mass560.14
IUPAC Name3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide
SMILESNC(=O)C12Cc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)c(O)c3C(O)=C1C(=O)C1(O)C(=O)CC(O)CC1C2
InChIInChI=1S/C27H23F3N2O8/c28-27(29,30)13-3-1-2-11(6-13)23(38)32-16-5-4-12-9-25(24(31)39)10-14-7-15(33)8-17(34)26(14,40)22(37)19(25)21(36)18(12)20(16)35/h1-6,14-15,33,35-36,40H,7-10H2,(H2,31,39)(H,32,38)
InChIKeyULFQFICZISTMCU-UHFFFAOYSA-N
XLogP2.00
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide?
The IUPAC name of 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide (CID 69201366) is 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide.
What is the SMILES notation for 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide?
The canonical SMILES for 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide is NC(=O)C12Cc3ccc(NC(=O)c4cccc(C(F)(F)F)c4)c(O)c3C(O)=C1C(=O)C1(O)C(=O)CC(O)CC1C2.
What is the InChIKey of 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide?
The InChIKey is ULFQFICZISTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O8/c28-27(29,30)13-3-1-2-11(6-13)23(38)32-16-5-4-12-9-25(24(31)39)10-14-7-15(33)8-17(34)26(14,40)22(37)19(25)21(36)18(12)20(16)35/h1-6,14-15,33,35-36,40H,7-10H2,(H2,31,39)(H,32,38).
What are the key properties of 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide?
3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide has a molecular weight of 560.48 g/mol, XLogP of 2.00, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide is sourced from PubChem (CID 69201366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).