8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

C21H23F4N5O — CID 130201449

IUPAC8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2
InChIInChI=1S/C21H23F4N5O/c1-29(2)20(14-4-3-5-15(22)10-14)8-6-19(7-9-20)13-30(18(31)28-19)16-11-26-17(27-12-16)21(23,24)25/h3-5,10-12H,6-9,13H2,1-2H3,(H,28,31)
InChIKeyKSYKXUUKQMFQQB-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.93
Rot. Bonds3

About 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201449) has the molecular formula C21H23F4N5O and a molecular weight of 437.44 g/mol. Its IUPAC name is 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201449
Molecular FormulaC21H23F4N5O
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC Name8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2
InChIInChI=1S/C21H23F4N5O/c1-29(2)20(14-4-3-5-15(22)10-14)8-6-19(7-9-20)13-30(18(31)28-19)16-11-26-17(27-12-16)21(23,24)25/h3-5,10-12H,6-9,13H2,1-2H3,(H,28,31)
InChIKeyKSYKXUUKQMFQQB-UHFFFAOYSA-N
XLogP3.93
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201449) is 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is KSYKXUUKQMFQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O/c1-29(2)20(14-4-3-5-15(22)10-14)8-6-19(7-9-20)13-30(18(31)28-19)16-11-26-17(27-12-16)21(23,24)25/h3-5,10-12H,6-9,13H2,1-2H3,(H,28,31).
What are the key properties of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 437.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-8-(3-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).