5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C28H26ClF3N2O5 — CID 146057895

IUPAC5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)O)c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25ClN2O3.C2HF3O2/c27-23-9-5-4-8-21(23)25(30)28-24-11-10-20(17-22(24)26(31)32)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-11,17,19H,12-16H2,(H,28,30)(H,31,32);(H,6,7)
InChIKeyTWPIFGKQLWQBTC-UHFFFAOYSA-N
MW562.97 g/mol
LogP6.38
Rot. Bonds6

About 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057895) has the molecular formula C28H26ClF3N2O5 and a molecular weight of 562.97 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146057895
Molecular FormulaC28H26ClF3N2O5
Molecular Weight562.97 g/mol
Exact Mass562.15
IUPAC Name5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)O)c1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25ClN2O3.C2HF3O2/c27-23-9-5-4-8-21(23)25(30)28-24-11-10-20(17-22(24)26(31)32)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-11,17,19H,12-16H2,(H,28,30)(H,31,32);(H,6,7)
InChIKeyTWPIFGKQLWQBTC-UHFFFAOYSA-N
XLogP6.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 50781058
5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46325359
5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46325331
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid
CID 50781002
2-chloro-N-[2,4-di(piperidin-1-yl)phenyl]benzamide
CID 2954012
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057936
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882
5-(4-benzylpiperidin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 46325369
2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146057975
5-(4-carbamoylpiperidin-1-yl)-2-[(4-chlorobenzoyl)amino]benzoic acid
CID 50782912

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057895) is 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)O)c1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TWPIFGKQLWQBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O3.C2HF3O2/c27-23-9-5-4-8-21(23)25(30)28-24-11-10-20(17-22(24)26(31)32)29-14-12-19(13-15-29)16-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-11,17,19H,12-16H2,(H,28,30)(H,31,32);(H,6,7).
What are the key properties of 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 562.97 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).