10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione

C26H26ClF3N4O4 — CID 2765650

About 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione

10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione (PubChem CID 2765650) has the molecular formula C26H26ClF3N4O4 and a molecular weight of 550.97 g/mol. Its IUPAC name is 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione.

Molecular Properties

• Compound Name: 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
• PubChem CID: 2765650
• Molecular Formula: C26H26ClF3N4O4
• Molecular Weight: 550.97 g/mol
• Exact Mass: 550.16
• IUPAC Name: 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione
• SMILES: COc1ccc(C2C3C4CC(C3ON2C)C2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)C42)cc1
• InChI: InChI=1S/C26H26ClF3N4O4/c1-33-21(12-3-5-14(37-2)6-4-12)20-15-10-16(22(20)38-33)19-18(15)24(35)34(25(19)36)8-7-31-23-17(27)9-13(11-32-23)26(28,29)30/h3-6,9,11,15-16,18-22H,7-8,10H2,1-2H3,(H,31,32)
• InChIKey: ZFOWGWQJAHTNCY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.97
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?

The IUPAC name of 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione (CID 2765650) is 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione.

What is the SMILES notation for 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?

The canonical SMILES for 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione is COc1ccc(C2C3C4CC(C3ON2C)C2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)C42)cc1.

What is the InChIKey of 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?

The InChIKey is ZFOWGWQJAHTNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O4/c1-33-21(12-3-5-14(37-2)6-4-12)20-15-10-16(22(20)38-33)19-18(15)24(35)34(25(19)36)8-7-31-23-17(27)9-13(11-32-23)26(28,29)30/h3-6,9,11,15-16,18-22H,7-8,10H2,1-2H3,(H,31,32).

What are the key properties of 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione?

10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione has a molecular weight of 550.97 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(4-methoxyphenyl)-4-methyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione is sourced from PubChem (CID 2765650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).