2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C22H22BrF3N4O4 — CID 16681731

IUPAC2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21BrN4O2.C2HF3O2/c21-15-3-1-13(2-4-15)19(26)20(27)25-9-7-16(8-10-25)23-17-5-6-18-14(11-17)12-22-24-18;3-2(4,5)1(6)7/h1-6,11-12,16,19,23,26H,7-10H2,(H,22,24);(H,6,7)
InChIKeyGXYDEESHKJBBIT-UHFFFAOYSA-N
MW543.34 g/mol
LogP4.10
Rot. Bonds4

About 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 16681731) has the molecular formula C22H22BrF3N4O4 and a molecular weight of 543.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID16681731
Molecular FormulaC22H22BrF3N4O4
Molecular Weight543.34 g/mol
Exact Mass542.08
IUPAC Name2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21BrN4O2.C2HF3O2/c21-15-3-1-13(2-4-15)19(26)20(27)25-9-7-16(8-10-25)23-17-5-6-18-14(11-17)12-22-24-18;3-2(4,5)1(6)7/h1-6,11-12,16,19,23,26H,7-10H2,(H,22,24);(H,6,7)
InChIKeyGXYDEESHKJBBIT-UHFFFAOYSA-N
XLogP4.10
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.34
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 16681731) is 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(C(O)c1ccc(Br)cc1)N1CCC(Nc2ccc3[nH]ncc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GXYDEESHKJBBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2.C2HF3O2/c21-15-3-1-13(2-4-15)19(26)20(27)25-9-7-16(8-10-25)23-17-5-6-18-14(11-17)12-22-24-18;3-2(4,5)1(6)7/h1-6,11-12,16,19,23,26H,7-10H2,(H,22,24);(H,6,7).
What are the key properties of 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 543.34 g/mol, XLogP of 4.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-hydroxy-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16681731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).