3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid

C28H24F3N5O5 — CID 117074432

IUPAC3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CC(=O)Nc2cnn(-c3ccc(C(=O)Nc4cccc(C(N)=O)c4)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N5O3.C2HF3O2/c1-17-4-2-5-18(12-17)13-24(32)29-22-15-28-31(16-22)23-10-8-19(9-11-23)26(34)30-21-7-3-6-20(14-21)25(27)33;3-2(4,5)1(6)7/h2-12,14-16H,13H2,1H3,(H2,27,33)(H,29,32)(H,30,34);(H,6,7)
InChIKeyNRBNKOBSIKMNNK-UHFFFAOYSA-N
MW567.52 g/mol
LogP4.35
Rot. Bonds7

About 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid

3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074432) has the molecular formula C28H24F3N5O5 and a molecular weight of 567.52 g/mol. Its IUPAC name is 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117074432
Molecular FormulaC28H24F3N5O5
Molecular Weight567.52 g/mol
Exact Mass567.17
IUPAC Name3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CC(=O)Nc2cnn(-c3ccc(C(=O)Nc4cccc(C(N)=O)c4)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H23N5O3.C2HF3O2/c1-17-4-2-5-18(12-17)13-24(32)29-22-15-28-31(16-22)23-10-8-19(9-11-23)26(34)30-21-7-3-6-20(14-21)25(27)33;3-2(4,5)1(6)7/h2-12,14-16H,13H2,1H3,(H2,27,33)(H,29,32)(H,30,34);(H,6,7)
InChIKeyNRBNKOBSIKMNNK-UHFFFAOYSA-N
XLogP4.35
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.52
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 117074693
N-(3-cyanophenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 117075038
N-benzyl-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 42344718
3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-oxo-1H-pyridin-3-yl)benzamide
CID 117075185
N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate
CID 117074570
3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]benzamide
CID 117076261
3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
CID 117075926
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022
N-cyclohexyl-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 117074983
2-(3-methylphenyl)-N-[1-[3-(morpholine-4-carbonyl)phenyl]pyrazol-4-yl]acetamide
CID 117079181
N-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 26316659
N-[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 108925215

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 117074432) is 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid is Cc1cccc(CC(=O)Nc2cnn(-c3ccc(C(=O)Nc4cccc(C(N)=O)c4)cc3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NRBNKOBSIKMNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3.C2HF3O2/c1-17-4-2-5-18(12-17)13-24(32)29-22-15-28-31(16-22)23-10-8-19(9-11-23)26(34)30-21-7-3-6-20(14-21)25(27)33;3-2(4,5)1(6)7/h2-12,14-16H,13H2,1H3,(H2,27,33)(H,29,32)(H,30,34);(H,6,7).
What are the key properties of 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid?
3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).