3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C29H30F4N4O4 — CID 146060342

IUPAC3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(N2CCN(/C(=N\Cc3ccc(F)cc3)Nc3cccc(C(=O)O)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29FN4O2.C2HF3O2/c1-19-6-7-20(2)25(16-19)31-12-14-32(15-13-31)27(29-18-21-8-10-23(28)11-9-21)30-24-5-3-4-22(17-24)26(33)34;3-2(4,5)1(6)7/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,30)(H,33,34);(H,6,7)
InChIKeyJTTSUMWXXAPLAS-UHFFFAOYSA-N
MW574.58 g/mol
LogP5.56
Rot. Bonds5

About 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060342) has the molecular formula C29H30F4N4O4 and a molecular weight of 574.58 g/mol. Its IUPAC name is 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060342
Molecular FormulaC29H30F4N4O4
Molecular Weight574.58 g/mol
Exact Mass574.22
IUPAC Name3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(N2CCN(/C(=N\Cc3ccc(F)cc3)Nc3cccc(C(=O)O)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29FN4O2.C2HF3O2/c1-19-6-7-20(2)25(16-19)31-12-14-32(15-13-31)27(29-18-21-8-10-23(28)11-9-21)30-24-5-3-4-22(17-24)26(33)34;3-2(4,5)1(6)7/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,30)(H,33,34);(H,6,7)
InChIKeyJTTSUMWXXAPLAS-UHFFFAOYSA-N
XLogP5.56
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060342) is 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(N2CCN(/C(=N\Cc3ccc(F)cc3)Nc3cccc(C(=O)O)c3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JTTSUMWXXAPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2.C2HF3O2/c1-19-6-7-20(2)25(16-19)31-12-14-32(15-13-31)27(29-18-21-8-10-23(28)11-9-21)30-24-5-3-4-22(17-24)26(33)34;3-2(4,5)1(6)7/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,30)(H,33,34);(H,6,7).
What are the key properties of 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 574.58 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).