4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C22H22ClF3N6O4 — CID 117073083

IUPAC4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCN(C(=O)Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN6O2.C2HF3O2/c21-15-3-1-2-13(10-15)18(22)19(28)26-6-8-27(9-7-26)20(29)24-16-4-5-17-14(11-16)12-23-25-17;3-2(4,5)1(6)7/h1-5,10-12,18H,6-9,22H2,(H,23,25)(H,24,29);(H,6,7)
InChIKeyQKAHSDABHQHTPO-UHFFFAOYSA-N
MW526.90 g/mol
LogP3.23
Rot. Bonds3

About 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117073083) has the molecular formula C22H22ClF3N6O4 and a molecular weight of 526.90 g/mol. Its IUPAC name is 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117073083
Molecular FormulaC22H22ClF3N6O4
Molecular Weight526.90 g/mol
Exact Mass526.13
IUPAC Name4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCN(C(=O)Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21ClN6O2.C2HF3O2/c21-15-3-1-2-13(10-15)18(22)19(28)26-6-8-27(9-7-26)20(29)24-16-4-5-17-14(11-16)12-23-25-17;3-2(4,5)1(6)7/h1-5,10-12,18H,6-9,22H2,(H,23,25)(H,24,29);(H,6,7)
InChIKeyQKAHSDABHQHTPO-UHFFFAOYSA-N
XLogP3.23
TPSA144.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.90
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 117073083) is 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is NC(C(=O)N1CCN(C(=O)Nc2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QKAHSDABHQHTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2.C2HF3O2/c21-15-3-1-2-13(10-15)18(22)19(28)26-6-8-27(9-7-26)20(29)24-16-4-5-17-14(11-16)12-23-25-17;3-2(4,5)1(6)7/h1-5,10-12,18H,6-9,22H2,(H,23,25)(H,24,29);(H,6,7).
What are the key properties of 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.90 g/mol, XLogP of 3.23, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(3-chlorophenyl)acetyl]-N-(1H-indazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).