5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

C26H21ClF3N5O5 — CID 68659478

About 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate

5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (PubChem CID 68659478) has the molecular formula C26H21ClF3N5O5 and a molecular weight of 575.93 g/mol. Its IUPAC name is 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
• PubChem CID: 68659478
• Molecular Formula: C26H21ClF3N5O5
• Molecular Weight: 575.93 g/mol
• Exact Mass: 575.12
• IUPAC Name: 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate
• SMILES: Cc1ccc(Oc2[nH]c3cc(Cl)c(C4=CCN(c5ncccn5)CC4)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H20ClN5O3.C2HF3O2/c1-14-3-4-16(11-17(14)22(31)32)33-24-28-20-12-18(19(25)13-21(20)29-24)15-5-9-30(10-6-15)23-26-7-2-8-27-23;3-2(4,5)1(6)7/h2-5,7-8,11-13H,6,9-10H2,1H3,(H,28,29)(H,31,32);(H,6,7)
• InChIKey: CXZOMIUITIVVGG-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 145.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.93
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?

The IUPAC name of 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate (CID 68659478) is 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is Cc1ccc(Oc2[nH]c3cc(Cl)c(C4=CCN(c5ncccn5)CC4)cc3[nH+]2)cc1C(=O)O.O=C([O-])C(F)(F)F.

What is the InChIKey of 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?

The InChIKey is CXZOMIUITIVVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3.C2HF3O2/c1-14-3-4-16(11-17(14)22(31)32)33-24-28-20-12-18(19(25)13-21(20)29-24)15-5-9-30(10-6-15)23-26-7-2-8-27-23;3-2(4,5)1(6)7/h2-5,7-8,11-13H,6,9-10H2,1H3,(H,28,29)(H,31,32);(H,6,7).

What are the key properties of 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate?

5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate has a molecular weight of 575.93 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-(1-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazol-3-ium-2-yl]oxy]-2-methylbenzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 68659478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).