2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid

C19H24F3N3O3 — CID 174380565

IUPAC2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid
SMILESCC(Cn1c(CN2CCCCC2)nc2ccc(C(=O)O)cc21)OCC(F)(F)F
InChIInChI=1S/C19H24F3N3O3/c1-13(28-12-19(20,21)22)10-25-16-9-14(18(26)27)5-6-15(16)23-17(25)11-24-7-3-2-4-8-24/h5-6,9,13H,2-4,7-8,10-12H2,1H3,(H,26,27)
InChIKeyWZYHIOXNSLQTBJ-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.69
Rot. Bonds7

About 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid

2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid (PubChem CID 174380565) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid
PubChem CID174380565
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Name2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid
SMILESCC(Cn1c(CN2CCCCC2)nc2ccc(C(=O)O)cc21)OCC(F)(F)F
InChIInChI=1S/C19H24F3N3O3/c1-13(28-12-19(20,21)22)10-25-16-9-14(18(26)27)5-6-15(16)23-17(25)11-24-7-3-2-4-8-24/h5-6,9,13H,2-4,7-8,10-12H2,1H3,(H,26,27)
InChIKeyWZYHIOXNSLQTBJ-UHFFFAOYSA-N
XLogP3.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 166114035
3-(2-methoxyethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 159485240
3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 164602409
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 84796053
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82768907
3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
CID 82771061
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid (CID 174380565) is 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid is CC(Cn1c(CN2CCCCC2)nc2ccc(C(=O)O)cc21)OCC(F)(F)F.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid?
The InChIKey is WZYHIOXNSLQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c1-13(28-12-19(20,21)22)10-25-16-9-14(18(26)27)5-6-15(16)23-17(25)11-24-7-3-2-4-8-24/h5-6,9,13H,2-4,7-8,10-12H2,1H3,(H,26,27).
What are the key properties of 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid?
2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid has a molecular weight of 399.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174380565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).