2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

C29H32F4N4O6S — CID 118417546

About 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 118417546) has the molecular formula C29H32F4N4O6S and a molecular weight of 640.66 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 118417546
• Molecular Formula: C29H32F4N4O6S
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.20
• IUPAC Name: 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-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)C(=O)N(C)C(=O)N2Cc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C29H32F4N4O6S/c1-17(2)23(34-24(38)21-15-19(29(31,32)33)7-10-22(21)30)25(39)36-13-11-28(12-14-36)26(40)35(3)27(41)37(28)16-18-5-8-20(9-6-18)44(4,42)43/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,34,38)/t23-/m1/s1
• InChIKey: KJHTYHAUNFWGTP-HSZRJFAPSA-N
• XLogP: 3.46
• TPSA: 124.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide (CID 118417546) is 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-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)C(=O)N(C)C(=O)N2Cc1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is KJHTYHAUNFWGTP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32F4N4O6S/c1-17(2)23(34-24(38)21-15-19(29(31,32)33)7-10-22(21)30)25(39)36-13-11-28(12-14-36)26(40)35(3)27(41)37(28)16-18-5-8-20(9-6-18)44(4,42)43/h5-10,15,17,23H,11-14,16H2,1-4H3,(H,34,38)/t23-/m1/s1.

What are the key properties of 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide?

2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 640.66 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-1-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).