(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid

C22H24F3N5O3 — CID 16662103

IUPAC(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O.C2HF3O2/c21-18(12-15-4-2-1-3-5-15)20(26)25-10-8-24(9-11-25)17-6-7-19-16(13-17)14-22-23-19;3-2(4,5)1(6)7/h1-7,13-14,18H,8-12,21H2,(H,22,23);(H,6,7)/t18-;/m1./s1
InChIKeyZDVZYFRLQODDDE-GMUIIQOCSA-N
MW463.46 g/mol
LogP2.41
Rot. Bonds4

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

(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 16662103) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID16662103
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O.C2HF3O2/c21-18(12-15-4-2-1-3-5-15)20(26)25-10-8-24(9-11-25)17-6-7-19-16(13-17)14-22-23-19;3-2(4,5)1(6)7/h1-7,13-14,18H,8-12,21H2,(H,22,23);(H,6,7)/t18-;/m1./s1
InChIKeyZDVZYFRLQODDDE-GMUIIQOCSA-N
XLogP2.41
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (CID 16662103) is (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZDVZYFRLQODDDE-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H23N5O.C2HF3O2/c21-18(12-15-4-2-1-3-5-15)20(26)25-10-8-24(9-11-25)17-6-7-19-16(13-17)14-22-23-19;3-2(4,5)1(6)7/h1-7,13-14,18H,8-12,21H2,(H,22,23);(H,6,7)/t18-;/m1./s1.
What are the key properties of (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
(2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(1H-indazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).