2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C33H31F6N5O5 — CID 117077127

About 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077127) has the molecular formula C33H31F6N5O5 and a molecular weight of 691.63 g/mol. Its IUPAC name is 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077127
• Molecular Formula: C33H31F6N5O5
• Molecular Weight: 691.63 g/mol
• Exact Mass: 691.22
• IUPAC Name: 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc([C@@H]2CN(Cc3ccccc3)CC2c2nc3ccc(-c4cn[nH]c4C)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29N5O.2C2HF3O2/c1-19-24(15-30-33-19)22-10-13-27-28(14-22)32-29(31-27)26-18-34(16-20-6-4-3-5-7-20)17-25(26)21-8-11-23(35-2)12-9-21;2*3-2(4,5)1(6)7/h3-15,25-26H,16-18H2,1-2H3,(H,30,33)(H,31,32);2*(H,6,7)/t25-,26?;;/m0../s1
• InChIKey: AWAFNBASXUHPCG-LANYYJDVSA-N
• XLogP: 6.92
• TPSA: 144.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.63
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117077127) is 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is COc1ccc([C@@H]2CN(Cc3ccccc3)CC2c2nc3ccc(-c4cn[nH]c4C)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AWAFNBASXUHPCG-LANYYJDVSA-N. The full InChI is InChI=1S/C29H29N5O.2C2HF3O2/c1-19-24(15-30-33-19)22-10-13-27-28(14-22)32-29(31-27)26-18-34(16-20-6-4-3-5-7-20)17-25(26)21-8-11-23(35-2)12-9-21;2*3-2(4,5)1(6)7/h3-15,25-26H,16-18H2,1-2H3,(H,30,33)(H,31,32);2*(H,6,7)/t25-,26?;;/m0../s1.

What are the key properties of 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?

2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 691.63 g/mol, XLogP of 6.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidin-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).