2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

C19H27F6N5O5 — CID 118746220

IUPAC2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCCC12CCN(Cc1cnc[nH]1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O.2C2HF3O2/c1-16-14(21)11-20-6-2-3-15(20)4-7-19(8-5-15)10-13-9-17-12-18-13;2*3-2(4,5)1(6)7/h9,12H,2-8,10-11H2,1H3,(H,16,21)(H,17,18);2*(H,6,7)
InChIKeyAYDKTWJKOMMVJT-UHFFFAOYSA-N
MW519.44 g/mol
LogP1.85
Rot. Bonds4

About 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746220) has the molecular formula C19H27F6N5O5 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746220
Molecular FormulaC19H27F6N5O5
Molecular Weight519.44 g/mol
Exact Mass519.19
IUPAC Name2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCCC12CCN(Cc1cnc[nH]1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O.2C2HF3O2/c1-16-14(21)11-20-6-2-3-15(20)4-7-19(8-5-15)10-13-9-17-12-18-13;2*3-2(4,5)1(6)7/h9,12H,2-8,10-11H2,1H3,(H,16,21)(H,17,18);2*(H,6,7)
InChIKeyAYDKTWJKOMMVJT-UHFFFAOYSA-N
XLogP1.85
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 118746220) is 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CN1CCCC12CCN(Cc1cnc[nH]1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AYDKTWJKOMMVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O.2C2HF3O2/c1-16-14(21)11-20-6-2-3-15(20)4-7-19(8-5-15)10-13-9-17-12-18-13;2*3-2(4,5)1(6)7/h9,12H,2-8,10-11H2,1H3,(H,16,21)(H,17,18);2*(H,6,7).
What are the key properties of 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1H-imidazol-5-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).