2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile

C23H16ClF3N4O3 — CID 91443622

About 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile

2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile (PubChem CID 91443622) has the molecular formula C23H16ClF3N4O3 and a molecular weight of 488.85 g/mol. Its IUPAC name is 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
• PubChem CID: 91443622
• Molecular Formula: C23H16ClF3N4O3
• Molecular Weight: 488.85 g/mol
• Exact Mass: 488.09
• IUPAC Name: 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
• SMILES: Cc1c(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)c3ccccc3C(F)(F)F)C2)ccc(C#N)c1Cl
• InChI: InChI=1S/C23H16ClF3N4O3/c1-11-16(7-6-12(9-28)18(11)24)31-21(33)19-17-8-13(30(19)22(31)34)10-29(17)20(32)14-4-2-3-5-15(14)23(25,26)27/h2-7,13,17,33H,8,10H2,1H3/t13-,17-/m0/s1
• InChIKey: GKWUODFZKHDBFN-GUYCJALGSA-N
• XLogP: 4.34
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.85
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?

The IUPAC name of 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile (CID 91443622) is 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile.

What is the SMILES notation for 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?

The canonical SMILES for 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile is Cc1c(-n2c(O)c3n(c2=O)[C@H]2C[C@@H]3N(C(=O)c3ccccc3C(F)(F)F)C2)ccc(C#N)c1Cl.

What is the InChIKey of 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?

The InChIKey is GKWUODFZKHDBFN-GUYCJALGSA-N. The full InChI is InChI=1S/C23H16ClF3N4O3/c1-11-16(7-6-12(9-28)18(11)24)31-21(33)19-17-8-13(30(19)22(31)34)10-29(17)20(32)14-4-2-3-5-15(14)23(25,26)27/h2-7,13,17,33H,8,10H2,1H3/t13-,17-/m0/s1.

What are the key properties of 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile?

2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile has a molecular weight of 488.85 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(1S,7S)-5-hydroxy-3-oxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 91443622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).