N-(4-hydroxyphenyl)-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

C22H15F3N4O2 — CID 1046538

IUPACN-(4-hydroxyphenyl)-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
SMILESO=C(Nc1ccc(O)cc1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)20-16-10-5-12-3-1-2-4-15(12)19(16)27-18-11-17(28-29(18)20)21(31)26-13-6-8-14(30)9-7-13/h1-4,6-9,11,30H,5,10H2,(H,26,31)
InChIKeyGOZMTLSWEAOYOL-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.47
Rot. Bonds2

About N-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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 1046538) has the molecular formula C22H15F3N4O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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 CID1046538
Molecular FormulaC22H15F3N4O2
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC NameN-(4-hydroxyphenyl)-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
SMILESO=C(Nc1ccc(O)cc1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIInChI=1S/C22H15F3N4O2/c23-22(24,25)20-16-10-5-12-3-1-2-4-15(12)19(16)27-18-11-17(28-29(18)20)21(31)26-13-6-8-14(30)9-7-13/h1-4,6-9,11,30H,5,10H2,(H,26,31)
InChIKeyGOZMTLSWEAOYOL-UHFFFAOYSA-N
XLogP4.47
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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 1046538) is N-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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 O=C(Nc1ccc(O)cc1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3.
What is the InChIKey of N-(4-hydroxyphenyl)-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 GOZMTLSWEAOYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2/c23-22(24,25)20-16-10-5-12-3-1-2-4-15(12)19(16)27-18-11-17(28-29(18)20)21(31)26-13-6-8-14(30)9-7-13/h1-4,6-9,11,30H,5,10H2,(H,26,31).
What are the key properties of N-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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 424.38 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-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 1046538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).