N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C22H21ClF3N5O5 — CID 170170455

About N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 170170455) has the molecular formula C22H21ClF3N5O5 and a molecular weight of 527.89 g/mol. Its IUPAC name is N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 170170455
• Molecular Formula: C22H21ClF3N5O5
• Molecular Weight: 527.89 g/mol
• Exact Mass: 527.12
• IUPAC Name: N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(C(=O)Nc2n[nH]c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20ClN5O3.C2HF3O2/c1-25-8-6-12(7-9-25)20(27)22-19-16-10-13(2-5-18(16)23-24-19)15-11-14(26(28)29)3-4-17(15)21;3-2(4,5)1(6)7/h2-5,10-12H,6-9H2,1H3,(H2,22,23,24,27);(H,6,7)
• InChIKey: XLTGBWWZKYKCDC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 141.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.89
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 170170455) is N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CN1CCC(C(=O)Nc2n[nH]c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)cc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XLTGBWWZKYKCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3.C2HF3O2/c1-25-8-6-12(7-9-25)20(27)22-19-16-10-13(2-5-18(16)23-24-19)15-11-14(26(28)29)3-4-17(15)21;3-2(4,5)1(6)7/h2-5,10-12H,6-9H2,1H3,(H2,22,23,24,27);(H,6,7).

What are the key properties of N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloro-5-nitrophenyl)-1H-indazol-3-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170170455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).