2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C31H34F3N3O4 — CID 161313218

IUPAC2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(Cc1ccc(-c2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2)cc1)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O2.C2HF3O2/c1-19(2)16-32(17-20(3)4)18-21-5-7-22(8-6-21)23-9-11-24(12-10-23)28-30-26-14-13-25(29(33)34)15-27(26)31-28;3-2(4,5)1(6)7/h5-15,19-20H,16-18H2,1-4H3,(H,30,31)(H,33,34);(H,6,7)
InChIKeyUSNYNWCWNKDFGP-UHFFFAOYSA-N
MW569.62 g/mol
LogP7.34
Rot. Bonds9

About 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 161313218) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID161313218
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Name2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(Cc1ccc(-c2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2)cc1)CC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O2.C2HF3O2/c1-19(2)16-32(17-20(3)4)18-21-5-7-22(8-6-21)23-9-11-24(12-10-23)28-30-26-14-13-25(29(33)34)15-27(26)31-28;3-2(4,5)1(6)7/h5-15,19-20H,16-18H2,1-4H3,(H,30,31)(H,33,34);(H,6,7)
InChIKeyUSNYNWCWNKDFGP-UHFFFAOYSA-N
XLogP7.34
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
N'-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 44524232
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
N-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
CID 44524509
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
N-benzyl-N-methyl-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100579292
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 161313218) is 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)CN(Cc1ccc(-c2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2)cc1)CC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is USNYNWCWNKDFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2.C2HF3O2/c1-19(2)16-32(17-20(3)4)18-21-5-7-22(8-6-21)23-9-11-24(12-10-23)28-30-26-14-13-25(29(33)34)15-27(26)31-28;3-2(4,5)1(6)7/h5-15,19-20H,16-18H2,1-4H3,(H,30,31)(H,33,34);(H,6,7).
What are the key properties of 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 569.62 g/mol, XLogP of 7.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[bis(2-methylpropyl)amino]methyl]phenyl]phenyl]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161313218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).