methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate

C33H36ClF2N3O5S — CID 143424710

About methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate

methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 143424710) has the molecular formula C33H36ClF2N3O5S and a molecular weight of 660.18 g/mol. Its IUPAC name is methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate
• PubChem CID: 143424710
• Molecular Formula: C33H36ClF2N3O5S
• Molecular Weight: 660.18 g/mol
• Exact Mass: 659.20
• IUPAC Name: methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate
• SMILES: C=CC(C)(C)OC(O)N1CCC(C(F)(F)c2ccc3ncn(-c4cc(OC(C)c5ccccc5Cl)c(C(=O)OC)s4)c3c2)CC1
• InChI: InChI=1S/C33H36ClF2N3O5S/c1-6-32(3,4)44-31(41)38-15-13-21(14-16-38)33(35,36)22-11-12-25-26(17-22)39(19-37-25)28-18-27(29(45-28)30(40)42-5)43-20(2)23-9-7-8-10-24(23)34/h6-12,17-21,31,41H,1,13-16H2,2-5H3
• InChIKey: NIWXKNMQHSLOIR-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.18
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate (CID 143424710) is methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate is C=CC(C)(C)OC(O)N1CCC(C(F)(F)c2ccc3ncn(-c4cc(OC(C)c5ccccc5Cl)c(C(=O)OC)s4)c3c2)CC1.

What is the InChIKey of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate?

The InChIKey is NIWXKNMQHSLOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF2N3O5S/c1-6-32(3,4)44-31(41)38-15-13-21(14-16-38)33(35,36)22-11-12-25-26(17-22)39(19-37-25)28-18-27(29(45-28)30(40)42-5)43-20(2)23-9-7-8-10-24(23)34/h6-12,17-21,31,41H,1,13-16H2,2-5H3.

What are the key properties of methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate?

methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 660.18 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 143424710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).