4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

C23H24ClF3N2O2 — CID 130362752

About 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 130362752) has the molecular formula C23H24ClF3N2O2 and a molecular weight of 452.90 g/mol. Its IUPAC name is 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
• PubChem CID: 130362752
• Molecular Formula: C23H24ClF3N2O2
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.15
• IUPAC Name: 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
• SMILES: COC1=C(c2c(C)cc(C)cc2C)C(=O)CC1CCNc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H24ClF3N2O2/c1-12-7-13(2)19(14(3)8-12)20-18(30)9-15(21(20)31-4)5-6-28-22-17(24)10-16(11-29-22)23(25,26)27/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,28,29)
• InChIKey: MTBVDALASPRVTJ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?

The IUPAC name of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (CID 130362752) is 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.

What is the SMILES notation for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?

The canonical SMILES for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is COC1=C(c2c(C)cc(C)cc2C)C(=O)CC1CCNc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?

The InChIKey is MTBVDALASPRVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O2/c1-12-7-13(2)19(14(3)8-12)20-18(30)9-15(21(20)31-4)5-6-28-22-17(24)10-16(11-29-22)23(25,26)27/h7-8,10-11,15H,5-6,9H2,1-4H3,(H,28,29).

What are the key properties of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?

4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 452.90 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 130362752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).