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

C27H24ClF3N2O8 — CID 70204013

IUPAC3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide;hydrochloride
SMILESCl.NC(=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.ClH/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);1H
InChIKeyKTRQBFJXBWORDG-UHFFFAOYSA-N
MW596.94 g/mol
LogP2.43
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;hydrochloride

3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide;hydrochloride (PubChem CID 70204013) has the molecular formula C27H24ClF3N2O8 and a molecular weight of 596.94 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;hydrochloride.

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;hydrochloride
PubChem CID70204013
Molecular FormulaC27H24ClF3N2O8
Molecular Weight596.94 g/mol
Exact Mass596.12
IUPAC Name3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide;hydrochloride
SMILESCl.NC(=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.ClH/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);1H
InChIKeyKTRQBFJXBWORDG-UHFFFAOYSA-N
XLogP2.43
TPSA187.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 52.43
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'}

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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;hydrochloride?
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;hydrochloride (CID 70204013) is 3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is KTRQBFJXBWORDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O8.ClH/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);1H.
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;hydrochloride?
3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,5,6-hexahydrotetracene-5a-carboxamide;hydrochloride has a molecular weight of 596.94 g/mol, XLogP of 2.43, 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;hydrochloride is sourced from PubChem (CID 70204013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).