2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C32H29F6N5O5 — CID 117076962

About 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076962) has the molecular formula C32H29F6N5O5 and a molecular weight of 677.60 g/mol. Its IUPAC name is 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117076962
• Molecular Formula: C32H29F6N5O5
• Molecular Weight: 677.60 g/mol
• Exact Mass: 677.21
• IUPAC Name: 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(C2CN(Cc3ccccc3)CC2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H27N5O.2C2HF3O2/c1-34-23-10-7-20(8-11-23)24-17-33(16-19-5-3-2-4-6-19)18-25(24)28-31-26-12-9-21(13-27(26)32-28)22-14-29-30-15-22;2*3-2(4,5)1(6)7/h2-15,24-25H,16-18H2,1H3,(H,29,30)(H,31,32);2*(H,6,7)
• InChIKey: CVXVHKVOGLRWFH-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 144.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117076962) is 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is COc1ccc(C2CN(Cc3ccccc3)CC2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CVXVHKVOGLRWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O.2C2HF3O2/c1-34-23-10-7-20(8-11-23)24-17-33(16-19-5-3-2-4-6-19)18-25(24)28-31-26-12-9-21(13-27(26)32-28)22-14-29-30-15-22;2*3-2(4,5)1(6)7/h2-15,24-25H,16-18H2,1H3,(H,29,30)(H,31,32);2*(H,6,7).

What are the key properties of 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 677.60 g/mol, XLogP of 6.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).