2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C28H26F6N4O4 — CID 117074853

IUPAC2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1
InChIInChI=1S/C24H24N4.2C2HF3O2/c1-2-5-18(6-3-1)12-16-28-15-4-7-23(28)24-26-21-9-8-20(17-22(21)27-24)19-10-13-25-14-11-19;2*3-2(4,5)1(6)7/h1-3,5-6,8-11,13-14,17,23H,4,7,12,15-16H2,(H,26,27);2*(H,6,7)/t23-;;/m0../s1
InChIKeyQZEPYNZCXHKHGX-IFUPQEAVSA-N
MW596.53 g/mol
LogP6.27
Rot. Bonds5

About 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074853) has the molecular formula C28H26F6N4O4 and a molecular weight of 596.53 g/mol. Its IUPAC name is 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074853
Molecular FormulaC28H26F6N4O4
Molecular Weight596.53 g/mol
Exact Mass596.19
IUPAC Name2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1
InChIInChI=1S/C24H24N4.2C2HF3O2/c1-2-5-18(6-3-1)12-16-28-15-4-7-23(28)24-26-21-9-8-20(17-22(21)27-24)19-10-13-25-14-11-19;2*3-2(4,5)1(6)7/h1-3,5-6,8-11,13-14,17,23H,4,7,12,15-16H2,(H,26,27);2*(H,6,7)/t23-;;/m0../s1
InChIKeyQZEPYNZCXHKHGX-IFUPQEAVSA-N
XLogP6.27
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.53
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-pyridin-4-yl-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1H-benzimidazole
CID 67062523
2-[1-[(4-bromophenyl)methyl]pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole
CID 67062553
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212
cis-(1S,3R)-3-(6-pyridin-4-yl-1H-benzimidazol-2-yl)cyclopentan-1-amine;bis(2,2,2-trifluoroacetic acid)
CID 117074727
N-tert-butyl-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 141292306
3-(2-fluorophenyl)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 67889147
3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid
CID 95725718
benzyl (2R)-2-[6-(4-nitrophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262357
benzyl 2-[6-(4-cyanophenyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 68553080
2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66982254
benzyl (2S)-2-[6-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 25262213
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117074853) is 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CCN2CCC[C@H]2c2nc3ccc(-c4ccncc4)cc3[nH]2)cc1.
What is the InChIKey of 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QZEPYNZCXHKHGX-IFUPQEAVSA-N. The full InChI is InChI=1S/C24H24N4.2C2HF3O2/c1-2-5-18(6-3-1)12-16-28-15-4-7-23(28)24-26-21-9-8-20(17-22(21)27-24)19-10-13-25-14-11-19;2*3-2(4,5)1(6)7/h1-3,5-6,8-11,13-14,17,23H,4,7,12,15-16H2,(H,26,27);2*(H,6,7)/t23-;;/m0../s1.
What are the key properties of 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.53 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-phenylethyl)pyrrolidin-2-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).