2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C29H34F5N3O2 — CID 175468697

About 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 175468697) has the molecular formula C29H34F5N3O2 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 175468697
• Molecular Formula: C29H34F5N3O2
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• SMILES: CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CCN(C)CC2c2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H34F5N3O2/c1-18(2)25(35-26(38)22-16-20(29(32,33)34)6-9-24(22)31)27(39)37-14-11-28(12-15-37)10-13-36(3)17-23(28)19-4-7-21(30)8-5-19/h4-9,16,18,23,25H,10-15,17H2,1-3H3,(H,35,38)
• InChIKey: VEPDHCLSSQMSMU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 175468697) is 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CCN(C)CC2c2ccc(F)cc2)CC1.

What is the InChIKey of 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is VEPDHCLSSQMSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N3O2/c1-18(2)25(35-26(38)22-16-20(29(32,33)34)6-9-24(22)31)27(39)37-14-11-28(12-15-37)10-13-36(3)17-23(28)19-4-7-21(30)8-5-19/h4-9,16,18,23,25H,10-15,17H2,1-3H3,(H,35,38).

What are the key properties of 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 551.60 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[11-(4-fluorophenyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]-3-methyl-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175468697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).