5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid

C37H46F6N4O6 — CID 158226467

IUPAC5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)c(C(=O)O)c1)C2.O=C(O)c1cc(CN2CC3(CCNCC3)C2)ccc1C(F)(F)F
InChIInChI=1S/C21H27F3N2O4.C16H19F3N2O2/c1-19(2,3)30-18(29)26-8-6-20(7-9-26)12-25(13-20)11-14-4-5-16(21(22,23)24)15(10-14)17(27)28;17-16(18,19)13-2-1-11(7-12(13)14(22)23)8-21-9-15(10-21)3-5-20-6-4-15/h4-5,10H,6-9,11-13H2,1-3H3,(H,27,28);1-2,7,20H,3-6,8-10H2,(H,22,23)
InChIKeyGDVYDYGUHHVNTC-UHFFFAOYSA-N
MW756.79 g/mol
LogP6.83
Rot. Bonds6

About 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid

5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 158226467) has the molecular formula C37H46F6N4O6 and a molecular weight of 756.79 g/mol. Its IUPAC name is 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
PubChem CID158226467
Molecular FormulaC37H46F6N4O6
Molecular Weight756.79 g/mol
Exact Mass756.33
IUPAC Name5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)c(C(=O)O)c1)C2.O=C(O)c1cc(CN2CC3(CCNCC3)C2)ccc1C(F)(F)F
InChIInChI=1S/C21H27F3N2O4.C16H19F3N2O2/c1-19(2,3)30-18(29)26-8-6-20(7-9-26)12-25(13-20)11-14-4-5-16(21(22,23)24)15(10-14)17(27)28;17-16(18,19)13-2-1-11(7-12(13)14(22)23)8-21-9-15(10-21)3-5-20-6-4-15/h4-5,10H,6-9,11-13H2,1-3H3,(H,27,28);1-2,7,20H,3-6,8-10H2,(H,22,23)
InChIKeyGDVYDYGUHHVNTC-UHFFFAOYSA-N
XLogP6.83
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.79
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 4-[[3-(1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;2-[5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 159764527
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169095105
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[(3-phenoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-phenoxybenzaldehyde;hydrochloride
CID 157434992
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689
tert-butyl 4-[[3-[(2S)-pyrrolidine-2-carbonyl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 175186717
tert-butyl 2-[2-(4-bromophenyl)ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176549771
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
tert-butyl 2-ethyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145230287

Frequently Asked Questions

What is the IUPAC name of 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid (CID 158226467) is 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)c(C(=O)O)c1)C2.O=C(O)c1cc(CN2CC3(CCNCC3)C2)ccc1C(F)(F)F.
What is the InChIKey of 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is GDVYDYGUHHVNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4.C16H19F3N2O2/c1-19(2,3)30-18(29)26-8-6-20(7-9-26)12-25(13-20)11-14-4-5-16(21(22,23)24)15(10-14)17(27)28;17-16(18,19)13-2-1-11(7-12(13)14(22)23)8-21-9-15(10-21)3-5-20-6-4-15/h4-5,10H,6-9,11-13H2,1-3H3,(H,27,28);1-2,7,20H,3-6,8-10H2,(H,22,23).
What are the key properties of 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid?
5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 756.79 g/mol, XLogP of 6.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 158226467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).