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

C24H28F3N3O5 — CID 146060722

IUPAC5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O3.C2HF3O2/c1-3-9-24-10-12-25(13-11-24)20-8-7-18(15-19(20)22(27)28)23-21(26)17-6-4-5-16(2)14-17;3-2(4,5)1(6)7/h4-8,14-15H,3,9-13H2,1-2H3,(H,23,26)(H,27,28);(H,6,7)
InChIKeyUDMNHGHJMYXVKM-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.11
Rot. Bonds6

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

5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060722) has the molecular formula C24H28F3N3O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060722
Molecular FormulaC24H28F3N3O5
Molecular Weight495.50 g/mol
Exact Mass495.20
IUPAC Name5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O3.C2HF3O2/c1-3-9-24-10-12-25(13-11-24)20-8-7-18(15-19(20)22(27)28)23-21(26)17-6-4-5-16(2)14-17;3-2(4,5)1(6)7/h4-8,14-15H,3,9-13H2,1-2H3,(H,23,26)(H,27,28);(H,6,7)
InChIKeyUDMNHGHJMYXVKM-UHFFFAOYSA-N
XLogP4.11
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146060806
2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 46363244
5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060894
6-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146058152
5-[(4-bromobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146061009
5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060832
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060484
5-[(4-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146061015
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060597
5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060849
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060604
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146060722) is 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is CCCN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cc2C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UDMNHGHJMYXVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.C2HF3O2/c1-3-9-24-10-12-25(13-11-24)20-8-7-18(15-19(20)22(27)28)23-21(26)17-6-4-5-16(2)14-17;3-2(4,5)1(6)7/h4-8,14-15H,3,9-13H2,1-2H3,(H,23,26)(H,27,28);(H,6,7).
What are the key properties of 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 495.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).