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

C29H30F4N4O4 — CID 146060134

IUPAC4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(Cc3cccc(F)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29FN4O2.C2HF3O2/c1-20-5-7-21(8-6-20)18-29-27(30-25-11-9-23(10-12-25)26(33)34)32-15-13-31(14-16-32)19-22-3-2-4-24(28)17-22;3-2(4,5)1(6)7/h2-12,17H,13-16,18-19H2,1H3,(H,29,30)(H,33,34);(H,6,7)
InChIKeyYGWXWJCANRPYNG-UHFFFAOYSA-N
MW574.58 g/mol
LogP5.25
Rot. Bonds6

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

4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060134) has the molecular formula C29H30F4N4O4 and a molecular weight of 574.58 g/mol. Its IUPAC name is 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060134
Molecular FormulaC29H30F4N4O4
Molecular Weight574.58 g/mol
Exact Mass574.22
IUPAC Name4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(Cc3cccc(F)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29FN4O2.C2HF3O2/c1-20-5-7-21(8-6-20)18-29-27(30-25-11-9-23(10-12-25)26(33)34)32-15-13-31(14-16-32)19-22-3-2-4-24(28)17-22;3-2(4,5)1(6)7/h2-12,17H,13-16,18-19H2,1H3,(H,29,30)(H,33,34);(H,6,7)
InChIKeyYGWXWJCANRPYNG-UHFFFAOYSA-N
XLogP5.25
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.25
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 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060134) is 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccc(C/N=C(/Nc2ccc(C(=O)O)cc2)N2CCN(Cc3cccc(F)c3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YGWXWJCANRPYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2.C2HF3O2/c1-20-5-7-21(8-6-20)18-29-27(30-25-11-9-23(10-12-25)26(33)34)32-15-13-31(14-16-32)19-22-3-2-4-24(28)17-22;3-2(4,5)1(6)7/h2-12,17H,13-16,18-19H2,1H3,(H,29,30)(H,33,34);(H,6,7).
What are the key properties of 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 574.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).