[4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate

C32H26F3N3O3 — CID 101356514

IUPAC[4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate
SMILESCC(=O)Nc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C32H26F3N3O3/c1-19-4-3-5-27(31(40)41-26-10-7-24(8-11-26)32(33,34)35)30(19)21-6-12-28-22(14-21)16-37-18-38(28)17-23-15-25(36-20(2)39)9-13-29(23)37/h3-15H,16-18H2,1-2H3,(H,36,39)
InChIKeyBGBAFNQTMACJCM-UHFFFAOYSA-N
MW557.57 g/mol
LogP7.16
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate

[4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate (PubChem CID 101356514) has the molecular formula C32H26F3N3O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate
PubChem CID101356514
Molecular FormulaC32H26F3N3O3
Molecular Weight557.57 g/mol
Exact Mass557.19
IUPAC Name[4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate
SMILESCC(=O)Nc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C32H26F3N3O3/c1-19-4-3-5-27(31(40)41-26-10-7-24(8-11-26)32(33,34)35)30(19)21-6-12-28-22(14-21)16-37-18-38(28)17-23-15-25(36-20(2)39)9-13-29(23)37/h3-15H,16-18H2,1-2H3,(H,36,39)
InChIKeyBGBAFNQTMACJCM-UHFFFAOYSA-N
XLogP7.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate (CID 101356514) is [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate is CC(=O)Nc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)Oc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate?
The InChIKey is BGBAFNQTMACJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O3/c1-19-4-3-5-27(31(40)41-26-10-7-24(8-11-26)32(33,34)35)30(19)21-6-12-28-22(14-21)16-37-18-38(28)17-23-15-25(36-20(2)39)9-13-29(23)37/h3-15H,16-18H2,1-2H3,(H,36,39).
What are the key properties of [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate?
[4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate has a molecular weight of 557.57 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 2-(13-acetamido-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate is sourced from PubChem (CID 101356514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).