1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine

C33H37FN4 — CID 177143197

About 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine

1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine (PubChem CID 177143197) has the molecular formula C33H37FN4 and a molecular weight of 508.69 g/mol. Its IUPAC name is 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine.

Molecular Properties

• Compound Name: 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine
• PubChem CID: 177143197
• Molecular Formula: C33H37FN4
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.30
• IUPAC Name: 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine
• SMILES: C=C(C)/N=C(\c1ccccc1C)c1ccc(CN2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C
• InChI: InChI=1S/C33H37FN4/c1-22(2)35-32(28-11-7-6-10-23(28)3)29-15-14-26(20-24(29)4)21-37-18-16-27(17-19-37)33-36-30-12-8-9-13-31(30)38(33)25(5)34/h6-15,20,25,27H,1,16-19,21H2,2-5H3/b35-32+
• InChIKey: UHIRTNLTSOVEFA-LVYIWIAJSA-N
• XLogP: 7.89
• TPSA: 33.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine?

The IUPAC name of 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine (CID 177143197) is 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine.

What is the SMILES notation for 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine?

The canonical SMILES for 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine is C=C(C)/N=C(\c1ccccc1C)c1ccc(CN2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C.

What is the InChIKey of 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine?

The InChIKey is UHIRTNLTSOVEFA-LVYIWIAJSA-N. The full InChI is InChI=1S/C33H37FN4/c1-22(2)35-32(28-11-7-6-10-23(28)3)29-15-14-26(20-24(29)4)21-37-18-16-27(17-19-37)33-36-30-12-8-9-13-31(30)38(33)25(5)34/h6-15,20,25,27H,1,16-19,21H2,2-5H3/b35-32+.

What are the key properties of 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine?

1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine has a molecular weight of 508.69 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine is sourced from PubChem (CID 177143197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).