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

C22H23ClF3N5O3 — CID 117073049

IUPAC2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN5O.C2HF3O2/c21-15-3-1-13(2-4-15)19(22)20(27)26-9-7-16(8-10-26)24-17-5-6-18-14(11-17)12-23-25-18;3-2(4,5)1(6)7/h1-6,11-12,16,19,24H,7-10,22H2,(H,23,25);(H,6,7)
InChIKeyHGJYUEKKPRHNIV-UHFFFAOYSA-N
MW497.91 g/mol
LogP3.95
Rot. Bonds4

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

2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073049) has the molecular formula C22H23ClF3N5O3 and a molecular weight of 497.91 g/mol. Its IUPAC name is 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073049
Molecular FormulaC22H23ClF3N5O3
Molecular Weight497.91 g/mol
Exact Mass497.14
IUPAC Name2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN5O.C2HF3O2/c21-15-3-1-13(2-4-15)19(22)20(27)26-9-7-16(8-10-26)24-17-5-6-18-14(11-17)12-23-25-18;3-2(4,5)1(6)7/h1-6,11-12,16,19,24H,7-10,22H2,(H,23,25);(H,6,7)
InChIKeyHGJYUEKKPRHNIV-UHFFFAOYSA-N
XLogP3.95
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 117073049) is 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)CC1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HGJYUEKKPRHNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O.C2HF3O2/c21-15-3-1-13(2-4-15)19(22)20(27)26-9-7-16(8-10-26)24-17-5-6-18-14(11-17)12-23-25-18;3-2(4,5)1(6)7/h1-6,11-12,16,19,24H,7-10,22H2,(H,23,25);(H,6,7).
What are the key properties of 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 497.91 g/mol, XLogP of 3.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-chlorophenyl)-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).