[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

C20H26F4N2O3 — CID 126502799

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H26F4N2O3/c21-16-4-2-15(3-5-16)12-25-9-1-6-19(14-25)7-10-26(11-8-19)18(28)29-17(13-27)20(22,23)24/h2-5,17,27H,1,6-14H2/t17-/m1/s1
InChIKeyACIHSZZQCIXXIE-QGZVFWFLSA-N
MW418.43 g/mol
LogP3.56
Rot. Bonds4

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502799) has the molecular formula C20H26F4N2O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126502799
Molecular FormulaC20H26F4N2O3
Molecular Weight418.43 g/mol
Exact Mass418.19
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C20H26F4N2O3/c21-16-4-2-15(3-5-16)12-25-9-1-6-19(14-25)7-10-26(11-8-19)18(28)29-17(13-27)20(22,23)24/h2-5,17,27H,1,6-14H2/t17-/m1/s1
InChIKeyACIHSZZQCIXXIE-QGZVFWFLSA-N
XLogP3.56
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

US10781211, Example 245
CID 132131792
US10858373, Example 15
CID 135251269
US10858373, Example 17
CID 135251270
US10781211, Example 255
CID 155921908
US10781211, Example 258
CID 155440959
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118743523
1-[9-[(3-Fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 118745055
Tert-butyl 4-[1-[(2,4,6-trifluorophenyl)methyl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 59506051
(1-Benzyl-4,4-difluoropiperidin-3-yl)methanol;tert-butyl 4,4-difluoro-3-(hydroxymethyl)piperidine-1-carboxylate
CID 89912738
[1-(1-Benzyl-4,4-difluoropiperidin-3-yl)-2,2-dimethylpropyl] 4,4-difluoro-3-(hydroxymethyl)piperidine-1-carboxylate
CID 89912739
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502799) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)CC1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is ACIHSZZQCIXXIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26F4N2O3/c21-16-4-2-15(3-5-16)12-25-9-1-6-19(14-25)7-10-26(11-8-19)18(28)29-17(13-27)20(22,23)24/h2-5,17,27H,1,6-14H2/t17-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[(4-fluorophenyl)methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).