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

C25H31F6N3O6 — CID 155863122

IUPAC5-benzyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCC1CCOCC1)CN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2.2C2HF3O2/c1-23-16-22-20-13-24(11-17-5-3-2-4-6-17)12-19(21(20)23)15-26-14-18-7-9-25-10-8-18;2*3-2(4,5)1(6)7/h2-6,16,18-19H,7-15H2,1H3;2*(H,6,7)
InChIKeyFFXHGYJAGZUJNI-UHFFFAOYSA-N
MW583.53 g/mol
LogP4.23
Rot. Bonds6

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

5-benzyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863122) has the molecular formula C25H31F6N3O6 and a molecular weight of 583.53 g/mol. Its IUPAC name is 5-benzyl-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-benzyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863122
Molecular FormulaC25H31F6N3O6
Molecular Weight583.53 g/mol
Exact Mass583.21
IUPAC Name5-benzyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc2c1C(COCC1CCOCC1)CN(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2.2C2HF3O2/c1-23-16-22-20-13-24(11-17-5-3-2-4-6-17)12-19(21(20)23)15-26-14-18-7-9-25-10-8-18;2*3-2(4,5)1(6)7/h2-6,16,18-19H,7-15H2,1H3;2*(H,6,7)
InChIKeyFFXHGYJAGZUJNI-UHFFFAOYSA-N
XLogP4.23
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-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-benzyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155863122) is 5-benzyl-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-benzyl-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-benzyl-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(Cc1ccccc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-benzyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FFXHGYJAGZUJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.2C2HF3O2/c1-23-16-22-20-13-24(11-17-5-3-2-4-6-17)12-19(21(20)23)15-26-14-18-7-9-25-10-8-18;2*3-2(4,5)1(6)7/h2-6,16,18-19H,7-15H2,1H3;2*(H,6,7).
What are the key properties of 5-benzyl-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
5-benzyl-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 583.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-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 155863122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).