2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C21H21ClF3N5O3 — CID 16662101

IUPAC2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClN5O.C2HF3O2/c20-15-3-1-2-13(10-15)18(21)19(26)25-8-6-24(7-9-25)16-4-5-17-14(11-16)12-22-23-17;3-2(4,5)1(6)7/h1-5,10-12,18H,6-9,21H2,(H,22,23);(H,6,7)
InChIKeyMDVFCYJLIODQRB-UHFFFAOYSA-N
MW483.88 g/mol
LogP3.20
Rot. Bonds3

About 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 16662101) has the molecular formula C21H21ClF3N5O3 and a molecular weight of 483.88 g/mol. Its IUPAC name is 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID16662101
Molecular FormulaC21H21ClF3N5O3
Molecular Weight483.88 g/mol
Exact Mass483.13
IUPAC Name2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClN5O.C2HF3O2/c20-15-3-1-2-13(10-15)18(21)19(26)25-8-6-24(7-9-25)16-4-5-17-14(11-16)12-22-23-17;3-2(4,5)1(6)7/h1-5,10-12,18H,6-9,21H2,(H,22,23);(H,6,7)
InChIKeyMDVFCYJLIODQRB-UHFFFAOYSA-N
XLogP3.20
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 16662101) is 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is NC(C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MDVFCYJLIODQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O.C2HF3O2/c20-15-3-1-2-13(10-15)18(21)19(26)25-8-6-24(7-9-25)16-4-5-17-14(11-16)12-22-23-17;3-2(4,5)1(6)7/h1-5,10-12,18H,6-9,21H2,(H,22,23);(H,6,7).
What are the key properties of 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 483.88 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chlorophenyl)-1-[4-(1H-indazol-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).