(5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C26H21BrF3N3O — CID 118127439

IUPAC(5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESC[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(Br)ccc1-c1ccccc1
InChIInChI=1S/C26H21BrF3N3O/c1-25(24-31-21-11-8-17(26(28,29)30)14-22(21)32-24)12-5-13-33(25)23(34)20-15-18(27)9-10-19(20)16-6-3-2-4-7-16/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyURIHGJROOMIUNL-VWLOTQADSA-N
MW528.37 g/mol
LogP7.16
Rot. Bonds3

About (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

(5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127439) has the molecular formula C26H21BrF3N3O and a molecular weight of 528.37 g/mol. Its IUPAC name is (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID118127439
Molecular FormulaC26H21BrF3N3O
Molecular Weight528.37 g/mol
Exact Mass527.08
IUPAC Name(5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESC[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(Br)ccc1-c1ccccc1
InChIInChI=1S/C26H21BrF3N3O/c1-25(24-31-21-11-8-17(26(28,29)30)14-22(21)32-24)12-5-13-33(25)23(34)20-15-18(27)9-10-19(20)16-6-3-2-4-7-16/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyURIHGJROOMIUNL-VWLOTQADSA-N
XLogP7.16
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.37
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127439) is (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is C[C@@]1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCN1C(=O)c1cc(Br)ccc1-c1ccccc1.
What is the InChIKey of (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is URIHGJROOMIUNL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21BrF3N3O/c1-25(24-31-21-11-8-17(26(28,29)30)14-22(21)32-24)12-5-13-33(25)23(34)20-15-18(27)9-10-19(20)16-6-3-2-4-7-16/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
(5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 528.37 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-phenylphenyl)-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).