2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid

C17H21F3N2O6 — CID 146057975

IUPAC2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)Nc1ccc(N2CCCCC2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N2O4.C2HF3O2/c1-21-10-14(18)16-13-6-5-11(9-12(13)15(19)20)17-7-3-2-4-8-17;3-2(4,5)1(6)7/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,18)(H,19,20);(H,6,7)
InChIKeyRUMOVCNWYXMCSC-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.59
Rot. Bonds5

About 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid

2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057975) has the molecular formula C17H21F3N2O6 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146057975
Molecular FormulaC17H21F3N2O6
Molecular Weight406.36 g/mol
Exact Mass406.14
IUPAC Name2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)Nc1ccc(N2CCCCC2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N2O4.C2HF3O2/c1-21-10-14(18)16-13-6-5-11(9-12(13)15(19)20)17-7-3-2-4-8-17;3-2(4,5)1(6)7/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,18)(H,19,20);(H,6,7)
InChIKeyRUMOVCNWYXMCSC-UHFFFAOYSA-N
XLogP2.59
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-(2-methoxy-4-pyrrolidin-1-ylphenyl)acetamide
CID 168512322
2-[(2-methoxyacetyl)amino]-5-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 50782137
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057985
5-(4-piperidin-1-ylpiperidin-1-yl)-2-(propanoylamino)benzoic acid
CID 50782827
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-phenoxyacetyl)amino]benzoic acid
CID 50782647
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057936
2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146058003
5-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-2-[(2-phenoxyacetyl)amino]benzoic acid
CID 50782411
2-[[2-(4-methoxyphenyl)acetyl]amino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782928
4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537
2-acetamido-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 50782983

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid (CID 146057975) is 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid is COCC(=O)Nc1ccc(N2CCCCC2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RUMOVCNWYXMCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4.C2HF3O2/c1-21-10-14(18)16-13-6-5-11(9-12(13)15(19)20)17-7-3-2-4-8-17;3-2(4,5)1(6)7/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,18)(H,19,20);(H,6,7).
What are the key properties of 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid?
2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).