6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid

C24H26ClF4N3O4 — CID 25161225

About 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid

6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 25161225) has the molecular formula C24H26ClF4N3O4 and a molecular weight of 531.93 g/mol. Its IUPAC name is 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 25161225
• Molecular Formula: C24H26ClF4N3O4
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.15
• IUPAC Name: 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
• SMILES: CC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2[nH]c(=O)[nH]c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25ClFN3O2.C2HF3O2/c1-14(18-11-16(23)12-19-20(18)26-21(28)25-19)29-13-22(7-9-27(2)10-8-22)15-3-5-17(24)6-4-15;3-2(4,5)1(6)7/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,25,26,28);(H,6,7)
• InChIKey: YBURMGUTQDBDQP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 98.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid (CID 25161225) is 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid is CC(OCC1(c2ccc(F)cc2)CCN(C)CC1)c1cc(Cl)cc2[nH]c(=O)[nH]c12.O=C(O)C(F)(F)F.

What is the InChIKey of 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is YBURMGUTQDBDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2.C2HF3O2/c1-14(18-11-16(23)12-19-20(18)26-21(28)25-19)29-13-22(7-9-27(2)10-8-22)15-3-5-17(24)6-4-15;3-2(4,5)1(6)7/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,25,26,28);(H,6,7).

What are the key properties of 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?

6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 531.93 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25161225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).