(2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate

C23H16ClF3N4O4 — CID 91467217

About (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate

(2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate (PubChem CID 91467217) has the molecular formula C23H16ClF3N4O4 and a molecular weight of 504.85 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
• PubChem CID: 91467217
• Molecular Formula: C23H16ClF3N4O4
• Molecular Weight: 504.85 g/mol
• Exact Mass: 504.08
• IUPAC Name: (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
• SMILES: N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)OCc3ccccc3Cl)C2)cc1C(F)(F)F
• InChI: InChI=1S/C23H16ClF3N4O4/c24-17-4-2-1-3-13(17)11-35-22(34)29-10-15-8-18(29)19-20(32)31(21(33)30(15)19)14-6-5-12(9-28)16(7-14)23(25,26)27/h1-7,15,18,32H,8,10-11H2/t15-,18-/m0/s1
• InChIKey: JOXNUBJMQQNVDQ-YJBOKZPZSA-N
• XLogP: 4.53
• TPSA: 100.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.85
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?

The IUPAC name of (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate (CID 91467217) is (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate.

What is the SMILES notation for (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?

The canonical SMILES for (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate is N#Cc1ccc(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)OCc3ccccc3Cl)C2)cc1C(F)(F)F.

What is the InChIKey of (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?

The InChIKey is JOXNUBJMQQNVDQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H16ClF3N4O4/c24-17-4-2-1-3-13(17)11-35-22(34)29-10-15-8-18(29)19-20(32)31(21(33)30(15)19)14-6-5-12(9-28)16(7-14)23(25,26)27/h1-7,15,18,32H,8,10-11H2/t15-,18-/m0/s1.

What are the key properties of (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate?

(2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate has a molecular weight of 504.85 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl (1S,7S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate is sourced from PubChem (CID 91467217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).