3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C20H23F6N3O5S — CID 155828210

About 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828210) has the molecular formula C20H23F6N3O5S and a molecular weight of 531.48 g/mol. Its IUPAC name is 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828210
• Molecular Formula: C20H23F6N3O5S
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.13
• IUPAC Name: 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCOCC1c2c(ncn2C)CCN1Cc1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21N3OS.2C2HF3O2/c1-3-8-20-11-15-16-14(17-12-18(16)2)6-7-19(15)10-13-5-4-9-21-13;2*3-2(4,5)1(6)7/h3-5,9,12,15H,1,6-8,10-11H2,2H3;2*(H,6,7)
• InChIKey: CKFVPWBZVBCRQT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828210) is 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is C=CCOCC1c2c(ncn2C)CCN1Cc1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CKFVPWBZVBCRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.2C2HF3O2/c1-3-8-20-11-15-16-14(17-12-18(16)2)6-7-19(15)10-13-5-4-9-21-13;2*3-2(4,5)1(6)7/h3-5,9,12,15H,1,6-8,10-11H2,2H3;2*(H,6,7).

What are the key properties of 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).