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

C25H31F4N5O3 — CID 155214906

IUPAC8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-ol
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1OCC1COC1)C(O)N2
InChIInChI=1S/C25H31F4N5O3/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/h3-5,10-11,16,22,32,35H,6-9,12-15H2,1-2H3
InChIKeyNWFGNDYQUFCVCZ-UHFFFAOYSA-N
MW525.55 g/mol
LogP3.12
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-ol

8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-ol (PubChem CID 155214906) has the molecular formula C25H31F4N5O3 and a molecular weight of 525.55 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-ol.

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-ol
PubChem CID155214906
Molecular FormulaC25H31F4N5O3
Molecular Weight525.55 g/mol
Exact Mass525.24
IUPAC Name8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-ol
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1OCC1COC1)C(O)N2
InChIInChI=1S/C25H31F4N5O3/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/h3-5,10-11,16,22,32,35H,6-9,12-15H2,1-2H3
InChIKeyNWFGNDYQUFCVCZ-UHFFFAOYSA-N
XLogP3.12
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-ol 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-ol?
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-ol (CID 155214906) is 8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-ol.
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-ol?
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-ol 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-ol?
The InChIKey is NWFGNDYQUFCVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N5O3/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/h3-5,10-11,16,22,32,35H,6-9,12-15H2,1-2H3.
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-ol?
8-(dimethylamino)-8-(3-fluorophenyl)-3-[4-(oxetan-3-ylmethoxy)-2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-ol has a molecular weight of 525.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-ol is sourced from PubChem (CID 155214906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).