2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C28H28F3N3O6 — CID 146060604

IUPAC2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(N2CCN(c3ccc(NC(=O)c4ccc(C)cc4)cc3C(=O)O)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O4.C2HF3O2/c1-18-6-8-19(9-7-18)25(30)27-20-10-11-24(23(16-20)26(31)32)29-14-12-28(13-15-29)21-4-3-5-22(17-21)33-2;3-2(4,5)1(6)7/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32);(H,6,7)
InChIKeyLVWJIXROQYXVFF-UHFFFAOYSA-N
MW559.54 g/mol
LogP4.91
Rot. Bonds6

About 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060604) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060604
Molecular FormulaC28H28F3N3O6
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Name2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(N2CCN(c3ccc(NC(=O)c4ccc(C)cc4)cc3C(=O)O)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O4.C2HF3O2/c1-18-6-8-19(9-7-18)25(30)27-20-10-11-24(23(16-20)26(31)32)29-14-12-28(13-15-29)21-4-3-5-22(17-21)33-2;3-2(4,5)1(6)7/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32);(H,6,7)
InChIKeyLVWJIXROQYXVFF-UHFFFAOYSA-N
XLogP4.91
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060597
5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146060806
5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060722
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060590
3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678519
5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061009
5-[(4-methylbenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363067
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
CID 46362953
6-benzamido-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50783996
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46362988

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060604) is 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is COc1cccc(N2CCN(c3ccc(NC(=O)c4ccc(C)cc4)cc3C(=O)O)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LVWJIXROQYXVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4.C2HF3O2/c1-18-6-8-19(9-7-18)25(30)27-20-10-11-24(23(16-20)26(31)32)29-14-12-28(13-15-29)21-4-3-5-22(17-21)33-2;3-2(4,5)1(6)7/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32);(H,6,7).
What are the key properties of 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 559.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).