7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione

C24H14F3N3O2 — CID 5330675

IUPAC7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIInChI=1S/C24H14F3N3O2/c25-24(26,27)11-6-7-12-14(9-11)28-19-15(12)17-18(23(32)29-22(17)31)16-13-5-1-3-10-4-2-8-30(20(10)13)21(16)19/h1,3,5-7,9,28H,2,4,8H2,(H,29,31,32)
InChIKeyYCJQPXOFHDMQBR-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.28
Rot. Bonds

About 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione

7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione (PubChem CID 5330675) has the molecular formula C24H14F3N3O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione.

Molecular Properties

Compound Name7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
PubChem CID5330675
Molecular FormulaC24H14F3N3O2
Molecular Weight433.39 g/mol
Exact Mass433.10
IUPAC Name7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
SMILESO=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIInChI=1S/C24H14F3N3O2/c25-24(26,27)11-6-7-12-14(9-11)28-19-15(12)17-18(23(32)29-22(17)31)16-13-5-1-3-10-4-2-8-30(20(10)13)21(16)19/h1,3,5-7,9,28H,2,4,8H2,(H,29,31,32)
InChIKeyYCJQPXOFHDMQBR-UHFFFAOYSA-N
XLogP5.28
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The IUPAC name of 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione (CID 5330675) is 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione.
What is the SMILES notation for 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The canonical SMILES for 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione is O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3.
What is the InChIKey of 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The InChIKey is YCJQPXOFHDMQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N3O2/c25-24(26,27)11-6-7-12-14(9-11)28-19-15(12)17-18(23(32)29-22(17)31)16-13-5-1-3-10-4-2-8-30(20(10)13)21(16)19/h1,3,5-7,9,28H,2,4,8H2,(H,29,31,32).
What are the key properties of 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione has a molecular weight of 433.39 g/mol, XLogP of 5.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione is sourced from PubChem (CID 5330675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).