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

C28H27F4N5O4 — CID 118417509

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

N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 118417509) has the molecular formula C28H27F4N5O4 and a molecular weight of 573.55 g/mol. Its IUPAC name is N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 118417509
• Molecular Formula: C28H27F4N5O4
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-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)N2c1ccc(C#N)cc1
• InChI: InChI=1S/C28H27F4N5O4/c1-16(2)22(34-23(38)20-14-18(28(30,31)32)6-9-21(20)29)24(39)36-12-10-27(11-13-36)25(40)35(3)26(41)37(27)19-7-4-17(15-33)5-8-19/h4-9,14,16,22H,10-13H2,1-3H3,(H,34,38)/t22-/m1/s1
• InChIKey: XVIBTKMWNLYCKN-JOCHJYFZSA-N
• XLogP: 3.93
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 118417509) is N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-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)N2c1ccc(C#N)cc1.

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

The InChIKey is XVIBTKMWNLYCKN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27F4N5O4/c1-16(2)22(34-23(38)20-14-18(28(30,31)32)6-9-21(20)29)24(39)36-12-10-27(11-13-36)25(40)35(3)26(41)37(27)19-7-4-17(15-33)5-8-19/h4-9,14,16,22H,10-13H2,1-3H3,(H,34,38)/t22-/m1/s1.

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

N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 573.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[1-(4-cyanophenyl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118417509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).