2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide

C25H29FN4O3 — CID 5194401

IUPAC2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C25H29FN4O3/c1-18(2)27-22(31)16-29-17-30(21-6-4-3-5-7-21)25(24(29)33)12-14-28(15-13-25)23(32)19-8-10-20(26)11-9-19/h3-11,18H,12-17H2,1-2H3,(H,27,31)
InChIKeyTVCNEMVQTRNHRQ-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.63
Rot. Bonds5

About 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide

2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide (PubChem CID 5194401) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
PubChem CID5194401
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C25H29FN4O3/c1-18(2)27-22(31)16-29-17-30(21-6-4-3-5-7-21)25(24(29)33)12-14-28(15-13-25)23(32)19-8-10-20(26)11-9-19/h3-11,18H,12-17H2,1-2H3,(H,27,31)
InChIKeyTVCNEMVQTRNHRQ-UHFFFAOYSA-N
XLogP2.63
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3903647
2-[8-(4-ethylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
CID 3531538
2-[8-(4-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-fluorophenyl)acetamide
CID 3936917
2-[8-(3-methylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 4517571
N-[(4-fluorophenyl)methyl]-2-[8-(4-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3249616
N-[(4-fluorophenyl)methyl]-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4547619
2-[4-oxo-1-phenyl-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3547657
2-[4-oxo-1-phenyl-8-(3-phenylprop-2-enoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3888469
2-[8-(2,4-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3914466
2-[4-oxo-1-phenyl-8-(2-phenylmethoxyacetyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3949691
2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 5041766
N-[(2R)-butan-2-yl]-2-[8-(2-methylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 7306751

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide (CID 5194401) is 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide?
The InChIKey is TVCNEMVQTRNHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-18(2)27-22(31)16-29-17-30(21-6-4-3-5-7-21)25(24(29)33)12-14-28(15-13-25)23(32)19-8-10-20(26)11-9-19/h3-11,18H,12-17H2,1-2H3,(H,27,31).
What are the key properties of 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide?
2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide has a molecular weight of 452.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 5194401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).