N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

C23H17F3N4O2 — CID 3676923

IUPACN-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1
InChIInChI=1S/C23H17F3N4O2/c1-12-6-9-18(31)16(10-12)27-22(32)17-11-19-28-20-14-5-3-2-4-13(14)7-8-15(20)21(23(24,25)26)30(19)29-17/h2-6,9-11,31H,7-8H2,1H3,(H,27,32)
InChIKeyBPRURHQGQIZUEX-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.78
Rot. Bonds2

About N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (PubChem CID 3676923) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
PubChem CID3676923
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC NameN-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1
InChIInChI=1S/C23H17F3N4O2/c1-12-6-9-18(31)16(10-12)27-22(32)17-11-19-28-20-14-5-3-2-4-13(14)7-8-15(20)21(23(24,25)26)30(19)29-17/h2-6,9-11,31H,7-8H2,1H3,(H,27,32)
InChIKeyBPRURHQGQIZUEX-UHFFFAOYSA-N
XLogP4.78
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (CID 3676923) is N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is Cc1ccc(O)c(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
The InChIKey is BPRURHQGQIZUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c1-12-6-9-18(31)16(10-12)27-22(32)17-11-19-28-20-14-5-3-2-4-13(14)7-8-15(20)21(23(24,25)26)30(19)29-17/h2-6,9-11,31H,7-8H2,1H3,(H,27,32).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?
N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is sourced from PubChem (CID 3676923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).