2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C29H33F4N3O3 — CID 164570218

About 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 164570218) has the molecular formula C29H33F4N3O3 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 164570218
• Molecular Formula: C29H33F4N3O3
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.25
• IUPAC Name: 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• SMILES: CC(C)[C@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)CC(=O)N(C)CC2c1ccccc1
• InChI: InChI=1S/C29H33F4N3O3/c1-18(2)25(34-26(38)21-15-20(29(31,32)33)9-10-23(21)30)27(39)36-13-11-28(12-14-36)16-24(37)35(3)17-22(28)19-7-5-4-6-8-19/h4-10,15,18,22,25H,11-14,16-17H2,1-3H3,(H,34,38)/t22?,25-/m0/s1
• InChIKey: YUYGDPJPZJHJOM-TUXUZCGSSA-N
• XLogP: 4.85
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 164570218) is 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)[C@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)CC(=O)N(C)CC2c1ccccc1.

What is the InChIKey of 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is YUYGDPJPZJHJOM-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H33F4N3O3/c1-18(2)25(34-26(38)21-15-20(29(31,32)33)9-10-23(21)30)27(39)36-13-11-28(12-14-36)16-24(37)35(3)17-22(28)19-7-5-4-6-8-19/h4-10,15,18,22,25H,11-14,16-17H2,1-3H3,(H,34,38)/t22?,25-/m0/s1.

What are the key properties of 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 547.59 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2S)-3-methyl-1-(3-methyl-2-oxo-5-phenyl-3,9-diazaspiro[5.5]undecan-9-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164570218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).