5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride

C26H20ClF5N2O3 — CID 59507361

About 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride

5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride (PubChem CID 59507361) has the molecular formula C26H20ClF5N2O3 and a molecular weight of 538.90 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride.

Molecular Properties

• Compound Name: 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride
• PubChem CID: 59507361
• Molecular Formula: C26H20ClF5N2O3
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.11
• IUPAC Name: 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride
• SMILES: C[C@H](c1ccc(-c2ccc(F)c(C(=O)F)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F
• InChI: InChI=1S/C26H20ClF5N2O3/c1-13(17-7-4-15(11-19(17)27)14-5-8-20(28)18(10-14)23(29)35)25(37,26(30,31)32)16-6-9-21-22(12-16)34(3)24(36)33(21)2/h4-13,37H,1-3H3/t13-,25-/m1/s1
• InChIKey: IEQOHRJDMYGNGC-YMXBGEKHSA-N
• XLogP: 6.00
• TPSA: 64.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride?

The IUPAC name of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride (CID 59507361) is 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride.

What is the SMILES notation for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride?

The canonical SMILES for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride is C[C@H](c1ccc(-c2ccc(F)c(C(=O)F)c2)cc1Cl)[C@@](O)(c1ccc2c(c1)n(C)c(=O)n2C)C(F)(F)F.

What is the InChIKey of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride?

The InChIKey is IEQOHRJDMYGNGC-YMXBGEKHSA-N. The full InChI is InChI=1S/C26H20ClF5N2O3/c1-13(17-7-4-15(11-19(17)27)14-5-8-20(28)18(10-14)23(29)35)25(37,26(30,31)32)16-6-9-21-22(12-16)34(3)24(36)33(21)2/h4-13,37H,1-3H3/t13-,25-/m1/s1.

What are the key properties of 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride?

5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride has a molecular weight of 538.90 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-4-[(2R,3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoyl fluoride is sourced from PubChem (CID 59507361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).