(3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone

C26H33F6N3O3 — CID 129159908

About (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone

(3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone (PubChem CID 129159908) has the molecular formula C26H33F6N3O3 and a molecular weight of 549.56 g/mol. Its IUPAC name is (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone.

Molecular Properties

• Compound Name: (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone
• PubChem CID: 129159908
• Molecular Formula: C26H33F6N3O3
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.24
• IUPAC Name: (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone
• SMILES: COc1cc(C(=O)N2CCCc3ccc(C(F)(F)F)n3CCN(CC(F)(F)F)CCC2)ccc1OC(C)C
• InChI: InChI=1S/C26H33F6N3O3/c1-18(2)38-21-9-7-19(16-22(21)37-3)24(36)34-12-4-6-20-8-10-23(26(30,31)32)35(20)15-14-33(11-5-13-34)17-25(27,28)29/h7-10,16,18H,4-6,11-15,17H2,1-3H3
• InChIKey: QFVGTEUXDGVVMU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 46.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone?

The IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone (CID 129159908) is (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone.

What is the SMILES notation for (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone?

The canonical SMILES for (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone is COc1cc(C(=O)N2CCCc3ccc(C(F)(F)F)n3CCN(CC(F)(F)F)CCC2)ccc1OC(C)C.

What is the InChIKey of (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone?

The InChIKey is QFVGTEUXDGVVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F6N3O3/c1-18(2)38-21-9-7-19(16-22(21)37-3)24(36)34-12-4-6-20-8-10-23(26(30,31)32)35(20)15-14-33(11-5-13-34)17-25(27,28)29/h7-10,16,18H,4-6,11-15,17H2,1-3H3.

What are the key properties of (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone?

(3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone has a molecular weight of 549.56 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxy-4-propan-2-yloxyphenyl)-[4-(2,2,2-trifluoroethyl)-15-(trifluoromethyl)-1,4,8-triazabicyclo[10.3.0]pentadeca-12,14-dien-8-yl]methanone is sourced from PubChem (CID 129159908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).