N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide

C29H34FN5O3 — CID 118425104

About N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide

N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide (PubChem CID 118425104) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide
• PubChem CID: 118425104
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide
• SMILES: CCc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(CC#N)CN3c2ccccc2)C(C)C)c1
• InChI: InChI=1S/C29H34FN5O3/c1-4-21-10-11-24(30)23(18-21)26(36)32-25(20(2)3)27(37)33-15-12-29(13-16-33)28(38)34(17-14-31)19-35(29)22-8-6-5-7-9-22/h5-11,18,20,25H,4,12-13,15-17,19H2,1-3H3,(H,32,36)/t25-/m1/s1
• InChIKey: DSWPYXJSXDRMLQ-RUZDIDTESA-N
• XLogP: 3.33
• TPSA: 96.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide?

The IUPAC name of N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide (CID 118425104) is N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide.

What is the SMILES notation for N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide?

The canonical SMILES for N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide is CCc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(CC#N)CN3c2ccccc2)C(C)C)c1.

What is the InChIKey of N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide?

The InChIKey is DSWPYXJSXDRMLQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-4-21-10-11-24(30)23(18-21)26(36)32-25(20(2)3)27(37)33-15-12-29(13-16-33)28(38)34(17-14-31)19-35(29)22-8-6-5-7-9-22/h5-11,18,20,25H,4,12-13,15-17,19H2,1-3H3,(H,32,36)/t25-/m1/s1.

What are the key properties of N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide?

N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide has a molecular weight of 519.62 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[3-(cyanomethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-ethyl-2-fluorobenzamide is sourced from PubChem (CID 118425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).