2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

C19H27F6N5O6 — CID 155835570

IUPAC2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCOCC12CCN(Cc1cnc[nH]1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.2C2HF3O2/c1-16-14(21)10-20-6-7-22-11-15(20)2-4-19(5-3-15)9-13-8-17-12-18-13;2*3-2(4,5)1(6)7/h8,12H,2-7,9-11H2,1H3,(H,16,21)(H,17,18);2*(H,6,7)
InChIKeyNTLUSBVGFFYGNY-UHFFFAOYSA-N
MW535.44 g/mol
LogP1.09
Rot. Bonds4

About 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835570) has the molecular formula C19H27F6N5O6 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835570
Molecular FormulaC19H27F6N5O6
Molecular Weight535.44 g/mol
Exact Mass535.19
IUPAC Name2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)CN1CCOCC12CCN(Cc1cnc[nH]1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N5O2.2C2HF3O2/c1-16-14(21)10-20-6-7-22-11-15(20)2-4-19(5-3-15)9-13-8-17-12-18-13;2*3-2(4,5)1(6)7/h8,12H,2-7,9-11H2,1H3,(H,16,21)(H,17,18);2*(H,6,7)
InChIKeyNTLUSBVGFFYGNY-UHFFFAOYSA-N
XLogP1.09
TPSA148.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155835570) is 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)CN1CCOCC12CCN(Cc1cnc[nH]1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NTLUSBVGFFYGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2.2C2HF3O2/c1-16-14(21)10-20-6-7-22-11-15(20)2-4-19(5-3-15)9-13-8-17-12-18-13;2*3-2(4,5)1(6)7/h8,12H,2-7,9-11H2,1H3,(H,16,21)(H,17,18);2*(H,6,7).
What are the key properties of 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.44 g/mol, XLogP of 1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1H-imidazol-5-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).