2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide

C27H34F3N5O2 — CID 130201481

IUPAC2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide
SMILESCc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC(=O)N(C)C)C1=O
InChIInChI=1S/C27H34F3N5O2/c1-19-15-22(27(28,29)30)31-16-21(19)34-18-25(35(24(34)37)17-23(36)32(2)3)11-13-26(14-12-25,33(4)5)20-9-7-6-8-10-20/h6-10,15-16H,11-14,17-18H2,1-5H3
InChIKeyIOFPRDUPLOOUDV-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.51
Rot. Bonds5

About 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide

2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide (PubChem CID 130201481) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide
PubChem CID130201481
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide
SMILESCc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC(=O)N(C)C)C1=O
InChIInChI=1S/C27H34F3N5O2/c1-19-15-22(27(28,29)30)31-16-21(19)34-18-25(35(24(34)37)17-23(36)32(2)3)11-13-26(14-12-25,33(4)5)20-9-7-6-8-10-20/h6-10,15-16H,11-14,17-18H2,1-5H3
InChIKeyIOFPRDUPLOOUDV-UHFFFAOYSA-N
XLogP4.51
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide (CID 130201481) is 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide is Cc1cc(C(F)(F)F)ncc1N1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC(=O)N(C)C)C1=O.
What is the InChIKey of 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide?
The InChIKey is IOFPRDUPLOOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-19-15-22(27(28,29)30)31-16-21(19)34-18-25(35(24(34)37)17-23(36)32(2)3)11-13-26(14-12-25,33(4)5)20-9-7-6-8-10-20/h6-10,15-16H,11-14,17-18H2,1-5H3.
What are the key properties of 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide?
2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide has a molecular weight of 517.60 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 130201481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).