5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C28H33F3N4O6 — CID 146057936

IUPAC5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O4.C2HF3O2/c1-18-7-3-4-8-20(18)23(31)28-22-10-9-19(17-21(22)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-5-2-6-14-30;3-2(4,5)1(6)7/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33);(H,6,7)
InChIKeyXGRRAJBMCYYGMS-UHFFFAOYSA-N
MW578.59 g/mol
LogP3.89
Rot. Bonds6

About 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057936) has the molecular formula C28H33F3N4O6 and a molecular weight of 578.59 g/mol. Its IUPAC name is 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146057936
Molecular FormulaC28H33F3N4O6
Molecular Weight578.59 g/mol
Exact Mass578.24
IUPAC Name5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O4.C2HF3O2/c1-18-7-3-4-8-20(18)23(31)28-22-10-9-19(17-21(22)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-5-2-6-14-30;3-2(4,5)1(6)7/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33);(H,6,7)
InChIKeyXGRRAJBMCYYGMS-UHFFFAOYSA-N
XLogP3.89
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid
CID 50781002
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057985
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807438
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-phenoxyacetyl)amino]benzoic acid
CID 50782647
2-[(2-methylbenzoyl)amino]-5-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 50781891
2-acetamido-5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid;1-[3-acetyl-4-[(2-chlorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;1-[3-acetyl-4-[(4-fluorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;2-(4-carbamoylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid;5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid;5-[(2-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 159578564
2-[(2-methoxyacetyl)amino]-5-piperidin-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146057975
1-(2-methylbenzoyl)-4-piperidin-1-ylpiperidine-4-carboxamide
CID 715754
5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057895
5-benzamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 86769136
5-methyl-2-[(2-methylbenzoyl)amino]benzoic acid
CID 21232994
5-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-methylbenzoyl)amino]benzoic acid
CID 50781853

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057936) is 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XGRRAJBMCYYGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4.C2HF3O2/c1-18-7-3-4-8-20(18)23(31)28-22-10-9-19(17-21(22)24(32)33)29-15-11-26(12-16-29,25(27)34)30-13-5-2-6-14-30;3-2(4,5)1(6)7/h3-4,7-10,17H,2,5-6,11-16H2,1H3,(H2,27,34)(H,28,31)(H,32,33);(H,6,7).
What are the key properties of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 578.59 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).