1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H33F6N3O7 — CID 118746925

IUPAC1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCC1CCOCC1)CN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3.2C2HF3O2/c1-21-14-20-18-11-22(17-4-8-24-9-5-17)10-16(19(18)21)13-25-12-15-2-6-23-7-3-15;2*3-2(4,5)1(6)7/h14-17H,2-13H2,1H3;2*(H,6,7)
InChIKeyXWODQWYBDMBMDA-UHFFFAOYSA-N
MW577.52 g/mol
LogP3.21
Rot. Bonds5

About 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746925) has the molecular formula C23H33F6N3O7 and a molecular weight of 577.52 g/mol. Its IUPAC name is 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746925
Molecular FormulaC23H33F6N3O7
Molecular Weight577.52 g/mol
Exact Mass577.22
IUPAC Name1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCC1CCOCC1)CN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3.2C2HF3O2/c1-21-14-20-18-11-22(17-4-8-24-9-5-17)10-16(19(18)21)13-25-12-15-2-6-23-7-3-15;2*3-2(4,5)1(6)7/h14-17H,2-13H2,1H3;2*(H,6,7)
InChIKeyXWODQWYBDMBMDA-UHFFFAOYSA-N
XLogP3.21
TPSA123.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746925) is 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1cnc2c1C(COCC1CCOCC1)CN(C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XWODQWYBDMBMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.2C2HF3O2/c1-21-14-20-18-11-22(17-4-8-24-9-5-17)10-16(19(18)21)13-25-12-15-2-6-23-7-3-15;2*3-2(4,5)1(6)7/h14-17H,2-13H2,1H3;2*(H,6,7).
What are the key properties of 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxan-4-yl)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).