1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine

C28H29ClF2N4OS — CID 89371995

About 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine

1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine (PubChem CID 89371995) has the molecular formula C28H29ClF2N4OS and a molecular weight of 543.08 g/mol. Its IUPAC name is 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine
• PubChem CID: 89371995
• Molecular Formula: C28H29ClF2N4OS
• Molecular Weight: 543.08 g/mol
• Exact Mass: 542.17
• IUPAC Name: 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine
• SMILES: C=C(N)c1sc(-n2cnc3ccc(C(F)(F)C4CCN(C)CC4)cc32)cc1O[C@H](C)c1ccccc1Cl
• InChI: InChI=1S/C28H29ClF2N4OS/c1-17(32)27-25(36-18(2)21-6-4-5-7-22(21)29)15-26(37-27)35-16-33-23-9-8-20(14-24(23)35)28(30,31)19-10-12-34(3)13-11-19/h4-9,14-16,18-19H,1,10-13,32H2,2-3H3/t18-/m1/s1
• InChIKey: CLWDQJUGKCIBHX-GOSISDBHSA-N
• XLogP: 7.24
• TPSA: 56.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.08
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine?

The IUPAC name of 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine (CID 89371995) is 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine.

What is the SMILES notation for 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine?

The canonical SMILES for 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine is C=C(N)c1sc(-n2cnc3ccc(C(F)(F)C4CCN(C)CC4)cc32)cc1O[C@H](C)c1ccccc1Cl.

What is the InChIKey of 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine?

The InChIKey is CLWDQJUGKCIBHX-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29ClF2N4OS/c1-17(32)27-25(36-18(2)21-6-4-5-7-22(21)29)15-26(37-27)35-16-33-23-9-8-20(14-24(23)35)28(30,31)19-10-12-34(3)13-11-19/h4-9,14-16,18-19H,1,10-13,32H2,2-3H3/t18-/m1/s1.

What are the key properties of 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine?

1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine has a molecular weight of 543.08 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-(1-methylpiperidin-4-yl)methyl]benzimidazol-1-yl]thiophen-2-yl]ethenamine is sourced from PubChem (CID 89371995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).