6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C28H26F3N3O5 — CID 170172759

IUPAC6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCC(O)C4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O3.C2HF3O2/c1-16-27-24-13-20(12-23(26(31)32)25(24)28-16)17-6-8-18(9-7-17)22-5-3-2-4-19(22)14-29-11-10-21(30)15-29;3-2(4,5)1(6)7/h2-9,12-13,21,30H,10-11,14-15H2,1H3,(H,27,28)(H,31,32);(H,6,7)
InChIKeyRWSHTEYHQBHKEL-UHFFFAOYSA-N
MW541.53 g/mol
LogP5.10
Rot. Bonds5

About 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 170172759) has the molecular formula C28H26F3N3O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID170172759
Molecular FormulaC28H26F3N3O5
Molecular Weight541.53 g/mol
Exact Mass541.18
IUPAC Name6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCC(O)C4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O3.C2HF3O2/c1-16-27-24-13-20(12-23(26(31)32)25(24)28-16)17-6-8-18(9-7-17)22-5-3-2-4-19(22)14-29-11-10-21(30)15-29;3-2(4,5)1(6)7/h2-9,12-13,21,30H,10-11,14-15H2,1H3,(H,27,28)(H,31,32);(H,6,7)
InChIKeyRWSHTEYHQBHKEL-UHFFFAOYSA-N
XLogP5.10
TPSA126.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135313810
(3R)-1-[[2-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]pyrrolidin-3-ol
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6-[4-[2-[(tert-butylamino)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
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CID 146525396
(3S)-1-[[2-methyl-7-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]pyrrolidin-3-ol
CID 166556294
(3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol
CID 170535571
1-[(2-phenylphenyl)methyl]azetidin-3-ol
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CID 67155039
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-(trifluoromethyl)pyrazolo[5,4-c]pyridin-7-one
CID 73014101
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1-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 170172759) is 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCC(O)C4)cc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RWSHTEYHQBHKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3.C2HF3O2/c1-16-27-24-13-20(12-23(26(31)32)25(24)28-16)17-6-8-18(9-7-17)22-5-3-2-4-19(22)14-29-11-10-21(30)15-29;3-2(4,5)1(6)7/h2-9,12-13,21,30H,10-11,14-15H2,1H3,(H,27,28)(H,31,32);(H,6,7).
What are the key properties of 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 541.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170172759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).