1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one

C30H25F3N2O3S — CID 167534698

About 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one

1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one (PubChem CID 167534698) has the molecular formula C30H25F3N2O3S and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one
• PubChem CID: 167534698
• Molecular Formula: C30H25F3N2O3S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.15
• IUPAC Name: 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(F)ccc(F)c4O)nc4cc(C(=O)CC)c(F)cc43)C2)s1
• InChI: InChI=1S/C30H25F3N2O3S/c1-3-18-8-11-27(39-18)26(37)13-16-6-5-7-17(12-16)35-24-15-22(33)19(25(36)4-2)14-23(24)34-30(35)28-20(31)9-10-21(32)29(28)38/h1,8-11,14-17,38H,4-7,12-13H2,2H3/t16-,17+/m1/s1
• InChIKey: RVJOIFMOQYHLIT-SJORKVTESA-N
• XLogP: 7.47
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one (CID 167534698) is 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(F)ccc(F)c4O)nc4cc(C(=O)CC)c(F)cc43)C2)s1.

What is the InChIKey of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one?

The InChIKey is RVJOIFMOQYHLIT-SJORKVTESA-N. The full InChI is InChI=1S/C30H25F3N2O3S/c1-3-18-8-11-27(39-18)26(37)13-16-6-5-7-17(12-16)35-24-15-22(33)19(25(36)4-2)14-23(24)34-30(35)28-20(31)9-10-21(32)29(28)38/h1,8-11,14-17,38H,4-7,12-13H2,2H3/t16-,17+/m1/s1.

What are the key properties of 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one?

1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one has a molecular weight of 550.60 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,6-difluoro-2-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-6-fluorobenzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167534698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).