4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C21H17F3N2O5 — CID 121474268

IUPAC4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C3C4C=CC(C5C(=O)N(C)C(=O)C45)C3C2=O)c1O
InChIInChI=1S/C21H17F3N2O5/c1-7-5-8(21(22,23)24)6-11(16(7)27)26-19(30)14-9-3-4-10(15(14)20(26)31)13-12(9)17(28)25(2)18(13)29/h3-6,9-10,12-15,27H,1-2H3
InChIKeyNLMZYJPLCZVCJE-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.87
Rot. Bonds1

About 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 121474268) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID121474268
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Name4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C3C4C=CC(C5C(=O)N(C)C(=O)C45)C3C2=O)c1O
InChIInChI=1S/C21H17F3N2O5/c1-7-5-8(21(22,23)24)6-11(16(7)27)26-19(30)14-9-3-4-10(15(14)20(26)31)13-12(9)17(28)25(2)18(13)29/h3-6,9-10,12-15,27H,1-2H3
InChIKeyNLMZYJPLCZVCJE-UHFFFAOYSA-N
XLogP1.87
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 121474268) is 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is Cc1cc(C(F)(F)F)cc(N2C(=O)C3C4C=CC(C5C(=O)N(C)C(=O)C45)C3C2=O)c1O.
What is the InChIKey of 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is NLMZYJPLCZVCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-7-5-8(21(22,23)24)6-11(16(7)27)26-19(30)14-9-3-4-10(15(14)20(26)31)13-12(9)17(28)25(2)18(13)29/h3-6,9-10,12-15,27H,1-2H3.
What are the key properties of 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 434.37 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 121474268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).