8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

C25H29F4N5O3 — CID 130201262

IUPAC8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-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)nc1OCC1COC1)C(=O)N2
InChIInChI=1S/C25H29F4N5O3/c1-33(2)24(17-4-3-5-18(26)10-17)8-6-23(7-9-24)15-34(22(35)32-23)19-11-30-21(25(27,28)29)31-20(19)37-14-16-12-36-13-16/h3-5,10-11,16H,6-9,12-15H2,1-2H3,(H,32,35)
InChIKeyUPIIUVBWXMWHQA-UHFFFAOYSA-N
MW523.53 g/mol
LogP3.96
Rot. Bonds6

About 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201262) has the molecular formula C25H29F4N5O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201262
Molecular FormulaC25H29F4N5O3
Molecular Weight523.53 g/mol
Exact Mass523.22
IUPAC Name8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-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)nc1OCC1COC1)C(=O)N2
InChIInChI=1S/C25H29F4N5O3/c1-33(2)24(17-4-3-5-18(26)10-17)8-6-23(7-9-24)15-34(22(35)32-23)19-11-30-21(25(27,28)29)31-20(19)37-14-16-12-36-13-16/h3-5,10-11,16H,6-9,12-15H2,1-2H3,(H,32,35)
InChIKeyUPIIUVBWXMWHQA-UHFFFAOYSA-N
XLogP3.96
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201262) is 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-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-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-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)nc1OCC1COC1)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is UPIIUVBWXMWHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5O3/c1-33(2)24(17-4-3-5-18(26)10-17)8-6-23(7-9-24)15-34(22(35)32-23)19-11-30-21(25(27,28)29)31-20(19)37-14-16-12-36-13-16/h3-5,10-11,16H,6-9,12-15H2,1-2H3,(H,32,35).
What are the key properties of 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 523.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).