2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid

C28H26F3N5O4 — CID 117073093

IUPAC2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N5O2.C2HF3O2/c27-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)26(33)31-14-12-30(13-15-31)25(32)21-10-11-23-22(16-21)17-28-29-23;3-2(4,5)1(6)7/h1-11,16-17,24H,12-15,27H2,(H,28,29);(H,6,7)
InChIKeyXIPMMOARRBQJLM-UHFFFAOYSA-N
MW553.54 g/mol
LogP3.85
Rot. Bonds4

About 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid

2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073093) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073093
Molecular FormulaC28H26F3N5O4
Molecular Weight553.54 g/mol
Exact Mass553.19
IUPAC Name2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N5O2.C2HF3O2/c27-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)26(33)31-14-12-30(13-15-31)25(32)21-10-11-23-22(16-21)17-28-29-23;3-2(4,5)1(6)7/h1-11,16-17,24H,12-15,27H2,(H,28,29);(H,6,7)
InChIKeyXIPMMOARRBQJLM-UHFFFAOYSA-N
XLogP3.85
TPSA132.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid (CID 117073093) is 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid is NC(C(=O)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XIPMMOARRBQJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C2HF3O2/c27-24(20-8-6-19(7-9-20)18-4-2-1-3-5-18)26(33)31-14-12-30(13-15-31)25(32)21-10-11-23-22(16-21)17-28-29-23;3-2(4,5)1(6)7/h1-11,16-17,24H,12-15,27H2,(H,28,29);(H,6,7).
What are the key properties of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid?
2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 553.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).