5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid

C26H24Cl2FN3O4S — CID 68715628

About 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid

5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid (PubChem CID 68715628) has the molecular formula C26H24Cl2FN3O4S and a molecular weight of 564.47 g/mol. Its IUPAC name is 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid
• PubChem CID: 68715628
• Molecular Formula: C26H24Cl2FN3O4S
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.08
• IUPAC Name: 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid
• SMILES: C[C@@H](Oc1cc(-n2cnc3cc(Cl)ccc32)sc1C(=O)O)c1ccc(F)c(OC2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C26H24Cl2FN3O4S/c1-14(17-4-5-18(29)24(23(17)28)36-16-7-9-31(2)10-8-16)35-21-12-22(37-25(21)26(33)34)32-13-30-19-11-15(27)3-6-20(19)32/h3-6,11-14,16H,7-10H2,1-2H3,(H,33,34)/t14-/m1/s1
• InChIKey: BCJKCPABKOTYKQ-CQSZACIVSA-N
• XLogP: 6.84
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid?

The IUPAC name of 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid (CID 68715628) is 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid is C[C@@H](Oc1cc(-n2cnc3cc(Cl)ccc32)sc1C(=O)O)c1ccc(F)c(OC2CCN(C)CC2)c1Cl.

What is the InChIKey of 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid?

The InChIKey is BCJKCPABKOTYKQ-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O4S/c1-14(17-4-5-18(29)24(23(17)28)36-16-7-9-31(2)10-8-16)35-21-12-22(37-25(21)26(33)34)32-13-30-19-11-15(27)3-6-20(19)32/h3-6,11-14,16H,7-10H2,1-2H3,(H,33,34)/t14-/m1/s1.

What are the key properties of 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid?

5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid has a molecular weight of 564.47 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chlorobenzimidazol-1-yl)-3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 68715628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).