1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C26H20F3NO6 — CID 162544181

IUPAC1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4CC3CC2CC1=O
InChIInChI=1S/C26H20F3NO6/c27-26(28,29)13-3-1-10(2-4-13)14-5-6-16(31)20-15(14)8-11-7-12-9-17(32)21(25(30)36)24(35)19(12)22(33)18(11)23(20)34/h1-6,11-12,19,31,34-35H,7-9H2,(H2,30,36)
InChIKeyQNZCQMLMIMICGN-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.99
Rot. Bonds2

About 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 162544181) has the molecular formula C26H20F3NO6 and a molecular weight of 499.44 g/mol. Its IUPAC name is 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID162544181
Molecular FormulaC26H20F3NO6
Molecular Weight499.44 g/mol
Exact Mass499.12
IUPAC Name1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4CC3CC2CC1=O
InChIInChI=1S/C26H20F3NO6/c27-26(28,29)13-3-1-10(2-4-13)14-5-6-16(31)20-15(14)8-11-7-12-9-17(32)21(25(30)36)24(35)19(12)22(33)18(11)23(20)34/h1-6,11-12,19,31,34-35H,7-9H2,(H2,30,36)
InChIKeyQNZCQMLMIMICGN-UHFFFAOYSA-N
XLogP3.99
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide 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

1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083515
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
1,10,11-trihydroxy-7-[(2-methylbutylamino)methyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082225
(4aS,12aS)-1,10,12a-trihydroxy-12-nitroso-3,11-dioxo-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118952050
1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71214265
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
(6R)-1,10,11-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 146657226
(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,11,12a-trihydroxy-1,12-dioxo-3-phenylmethoxy-7-[4-(trifluoromethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170212
1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70801795
1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118083535

Frequently Asked Questions

What is the IUPAC name of 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 162544181) is 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is NC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(F)(F)F)cc5)c4CC3CC2CC1=O.
What is the InChIKey of 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is QNZCQMLMIMICGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO6/c27-26(28,29)13-3-1-10(2-4-13)14-5-6-16(31)20-15(14)8-11-7-12-9-17(32)21(25(30)36)24(35)19(12)22(33)18(11)23(20)34/h1-6,11-12,19,31,34-35H,7-9H2,(H2,30,36).
What are the key properties of 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 499.44 g/mol, XLogP of 3.99, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 162544181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).