N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide

C29H27F6N5O4 — CID 166488007

About N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide

N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide (PubChem CID 166488007) has the molecular formula C29H27F6N5O4 and a molecular weight of 623.55 g/mol. Its IUPAC name is N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide.

Molecular Properties

• Compound Name: N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide
• PubChem CID: 166488007
• Molecular Formula: C29H27F6N5O4
• Molecular Weight: 623.55 g/mol
• Exact Mass: 623.20
• IUPAC Name: N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide
• SMILES: CC(C)(C)C[C@H](NC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
• InChI: InChI=1S/C29H27F6N5O4/c1-26(2,3)12-21(24(43)40-14-27(11-16(40)13-36)17-6-4-5-7-19(17)39-25(27)44)38-23(42)22(41)37-20-9-8-15(28(30,31)32)10-18(20)29(33,34)35/h4-10,16,21H,11-12,14H2,1-3H3,(H,37,41)(H,38,42)(H,39,44)/t16-,21-,27-/m0/s1
• InChIKey: ZBDHURSHCHUEEE-PQXCKQOFSA-N
• XLogP: 4.60
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide?

The IUPAC name of N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide (CID 166488007) is N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide.

What is the SMILES notation for N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide?

The canonical SMILES for N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide is CC(C)(C)C[C@H](NC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.

What is the InChIKey of N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide?

The InChIKey is ZBDHURSHCHUEEE-PQXCKQOFSA-N. The full InChI is InChI=1S/C29H27F6N5O4/c1-26(2,3)12-21(24(43)40-14-27(11-16(40)13-36)17-6-4-5-7-19(17)39-25(27)44)38-23(42)22(41)37-20-9-8-15(28(30,31)32)10-18(20)29(33,34)35/h4-10,16,21H,11-12,14H2,1-3H3,(H,37,41)(H,38,42)(H,39,44)/t16-,21-,27-/m0/s1.

What are the key properties of N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide?

N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide has a molecular weight of 623.55 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-bis(trifluoromethyl)phenyl]-N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]oxamide is sourced from PubChem (CID 166488007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).