(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide

C26H19F4N3O2 — CID 122640145

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide (PubChem CID 122640145) has the molecular formula C26H19F4N3O2 and a molecular weight of 481.45 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
• PubChem CID: 122640145
• Molecular Formula: C26H19F4N3O2
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.14
• IUPAC Name: (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
• SMILES: C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H19F4N3O2/c1-25(35,24(34)32-19-8-7-18(14-31)21(12-19)26(28,29)30)15-33-10-9-17-11-22(27)20(13-23(17)33)16-5-3-2-4-6-16/h2-13,35H,15H2,1H3,(H,32,34)/t25-/m0/s1
• InChIKey: WSFDKVVCCBQKCQ-VWLOTQADSA-N
• XLogP: 5.73
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?

The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide (CID 122640145) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?

The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?

The InChIKey is WSFDKVVCCBQKCQ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H19F4N3O2/c1-25(35,24(34)32-19-8-7-18(14-31)21(12-19)26(28,29)30)15-33-10-9-17-11-22(27)20(13-23(17)33)16-5-3-2-4-6-16/h2-13,35H,15H2,1H3,(H,32,34)/t25-/m0/s1.

What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide?

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide has a molecular weight of 481.45 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122640145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).