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

C22H31F6N3O6 — CID 155824149

IUPAC5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCC1CCOCC1)CN(C1CCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.2C2HF3O2/c1-20-13-19-17-10-21(16-3-2-4-16)9-15(18(17)20)12-23-11-14-5-7-22-8-6-14;2*3-2(4,5)1(6)7/h13-16H,2-12H2,1H3;2*(H,6,7)
InChIKeyVUSWCEXKGNRUMV-UHFFFAOYSA-N
MW547.49 g/mol
LogP3.58
Rot. Bonds5

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

5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824149) has the molecular formula C22H31F6N3O6 and a molecular weight of 547.49 g/mol. Its IUPAC name is 5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824149
Molecular FormulaC22H31F6N3O6
Molecular Weight547.49 g/mol
Exact Mass547.21
IUPAC Name5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCC1CCOCC1)CN(C1CCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.2C2HF3O2/c1-20-13-19-17-10-21(16-3-2-4-16)9-15(18(17)20)12-23-11-14-5-7-22-8-6-14;2*3-2(4,5)1(6)7/h13-16H,2-12H2,1H3;2*(H,6,7)
InChIKeyVUSWCEXKGNRUMV-UHFFFAOYSA-N
XLogP3.58
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155824149) is 5-cyclobutyl-1-methyl-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 5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1cnc2c1C(COCC1CCOCC1)CN(C1CCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VUSWCEXKGNRUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2C2HF3O2/c1-20-13-19-17-10-21(16-3-2-4-16)9-15(18(17)20)12-23-11-14-5-7-22-8-6-14;2*3-2(4,5)1(6)7/h13-16H,2-12H2,1H3;2*(H,6,7).
What are the key properties of 5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).