24-(hydroxymethyl)-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

C25H16F3N3O3 — CID 5330694

IUPAC24-(hydroxymethyl)-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
SMILESO=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CC(CO)C3
InChIInChI=1S/C25H16F3N3O3/c26-25(27,28)12-4-5-13-15(7-12)29-20-16(13)18-19(24(34)30-23(18)33)17-14-3-1-2-11-6-10(9-32)8-31(21(11)14)22(17)20/h1-5,7,10,29,32H,6,8-9H2,(H,30,33,34)
InChIKeyMNRDIPITARDCSE-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.50
Rot. Bonds1

About 24-(hydroxymethyl)-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

24-(hydroxymethyl)-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 5330694) has the molecular formula C25H16F3N3O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 24-(hydroxymethyl)-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 Name24-(hydroxymethyl)-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 CID5330694
Molecular FormulaC25H16F3N3O3
Molecular Weight463.42 g/mol
Exact Mass463.11
IUPAC Name24-(hydroxymethyl)-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
SMILESO=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CC(CO)C3
InChIInChI=1S/C25H16F3N3O3/c26-25(27,28)12-4-5-13-15(7-12)29-20-16(13)18-19(24(34)30-23(18)33)17-14-3-1-2-11-6-10(9-32)8-31(21(11)14)22(17)20/h1-5,7,10,29,32H,6,8-9H2,(H,30,33,34)
InChIKeyMNRDIPITARDCSE-UHFFFAOYSA-N
XLogP4.50
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24-(hydroxymethyl)-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 24-(hydroxymethyl)-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 24-(hydroxymethyl)-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 5330694) is 24-(hydroxymethyl)-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 24-(hydroxymethyl)-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 24-(hydroxymethyl)-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]c1c1c2c2cccc3c2n1CC(CO)C3.
What is the InChIKey of 24-(hydroxymethyl)-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 MNRDIPITARDCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O3/c26-25(27,28)12-4-5-13-15(7-12)29-20-16(13)18-19(24(34)30-23(18)33)17-14-3-1-2-11-6-10(9-32)8-31(21(11)14)22(17)20/h1-5,7,10,29,32H,6,8-9H2,(H,30,33,34).
What are the key properties of 24-(hydroxymethyl)-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?
24-(hydroxymethyl)-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 463.42 g/mol, XLogP of 4.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(hydroxymethyl)-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 5330694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).