2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide

C27H33FN4O3 — CID 24717211

IUPAC2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(F)cc1)CN2c1ccccc1
InChIInChI=1S/C27H33FN4O3/c1-26(2,3)17-24(34)30-15-13-27(14-16-30)25(35)31(19-32(27)22-7-5-4-6-8-22)18-23(33)29-21-11-9-20(28)10-12-21/h4-12H,13-19H2,1-3H3,(H,29,33)
InChIKeyZHUVVHKFNRQKJT-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.87
Rot. Bonds5

About 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide

2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 24717211) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
PubChem CID24717211
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(F)cc1)CN2c1ccccc1
InChIInChI=1S/C27H33FN4O3/c1-26(2,3)17-24(34)30-15-13-27(14-16-30)25(35)31(19-32(27)22-7-5-4-6-8-22)18-23(33)29-21-11-9-20(28)10-12-21/h4-12H,13-19H2,1-3H3,(H,29,33)
InChIKeyZHUVVHKFNRQKJT-UHFFFAOYSA-N
XLogP3.87
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide (CID 24717211) is 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide is CC(C)(C)CC(=O)N1CCC2(CC1)C(=O)N(CC(=O)Nc1ccc(F)cc1)CN2c1ccccc1.
What is the InChIKey of 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is ZHUVVHKFNRQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-26(2,3)17-24(34)30-15-13-27(14-16-30)25(35)31(19-32(27)22-7-5-4-6-8-22)18-23(33)29-21-11-9-20(28)10-12-21/h4-12H,13-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide?
2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 480.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 24717211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).