8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one

C24H29F3N4O — CID 130200828

IUPAC8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(C2(N(C)C)CCC3(CC2)CN(c2cnc(C(F)(F)F)cc2C)C(=O)N3)c1
InChIInChI=1S/C24H29F3N4O/c1-16-6-5-7-18(12-16)23(30(3)4)10-8-22(9-11-23)15-31(21(32)29-22)19-14-28-20(13-17(19)2)24(25,26)27/h5-7,12-14H,8-11,15H2,1-4H3,(H,29,32)
InChIKeyZKYAPTWGPRQUNG-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.02
Rot. Bonds3

About 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130200828) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130200828
Molecular FormulaC24H29F3N4O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(C2(N(C)C)CCC3(CC2)CN(c2cnc(C(F)(F)F)cc2C)C(=O)N3)c1
InChIInChI=1S/C24H29F3N4O/c1-16-6-5-7-18(12-16)23(30(3)4)10-8-22(9-11-23)15-31(21(32)29-22)19-14-28-20(13-17(19)2)24(25,26)27/h5-7,12-14H,8-11,15H2,1-4H3,(H,29,32)
InChIKeyZKYAPTWGPRQUNG-UHFFFAOYSA-N
XLogP5.02
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130200828) is 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one is Cc1cccc(C2(N(C)C)CCC3(CC2)CN(c2cnc(C(F)(F)F)cc2C)C(=O)N3)c1.
What is the InChIKey of 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is ZKYAPTWGPRQUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-16-6-5-7-18(12-16)23(30(3)4)10-8-22(9-11-23)15-31(21(32)29-22)19-14-28-20(13-17(19)2)24(25,26)27/h5-7,12-14H,8-11,15H2,1-4H3,(H,29,32).
What are the key properties of 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 446.52 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-8-(3-methylphenyl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130200828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).