10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C28H29F3N4O3 — CID 22177883

About 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177883) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

• Compound Name: 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
• PubChem CID: 22177883
• Molecular Formula: C28H29F3N4O3
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.22
• IUPAC Name: 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
• SMILES: CCCN(Cc1ccc(OC(F)(F)F)cc1)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2
• InChI: InChI=1S/C28H29F3N4O3/c1-5-12-34(14-19-6-8-20(9-7-19)38-28(29,30)31)27-23-15-37-16-24(23)32-26-25(18(3)33-35(26)27)22-11-10-21(36-4)13-17(22)2/h6-11,13H,5,12,14-16H2,1-4H3
• InChIKey: LTTHNZCYFNTOCY-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 61.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177883) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCCN(Cc1ccc(OC(F)(F)F)cc1)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2.

What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The InChIKey is LTTHNZCYFNTOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-5-12-34(14-19-6-8-20(9-7-19)38-28(29,30)31)27-23-15-37-16-24(23)32-26-25(18(3)33-35(26)27)22-11-10-21(36-4)13-17(22)2/h6-11,13H,5,12,14-16H2,1-4H3.

What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 526.56 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).