propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 171692609

IUPACpropan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)NC1CC2(CCN(Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-14(2)23-17(22)20-16-11-18(12-16)6-9-21(10-7-18)13-15-5-3-4-8-19-15;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-13H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyLVFZUYKWDSUJPI-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.59
Rot. Bonds4

About propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid

propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 171692609) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID171692609
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Namepropan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)NC1CC2(CCN(Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-14(2)23-17(22)20-16-11-18(12-16)6-9-21(10-7-18)13-15-5-3-4-8-19-15;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-13H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyLVFZUYKWDSUJPI-UHFFFAOYSA-N
XLogP3.59
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 155864792
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171672878
propan-2-yl N-[7-[(2,4-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 155874905
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155834844
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846398
1,1-dioxo-N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]thiolane-2-carboxamide
CID 131682443
1-methyl-4-(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171689835
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847565
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 171692609) is propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)OC(=O)NC1CC2(CCN(Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LVFZUYKWDSUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-14(2)23-17(22)20-16-11-18(12-16)6-9-21(10-7-18)13-15-5-3-4-8-19-15;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-13H2,1-2H3,(H,20,22);(H,6,7).
What are the key properties of propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).