N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid

C24H35F3N4O3 — CID 44543677

About N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid

N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44543677) has the molecular formula C24H35F3N4O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44543677
• Molecular Formula: C24H35F3N4O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.27
• IUPAC Name: N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)C1CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H34N4O.C2HF3O2/c27-22(19-9-5-2-6-10-19)24-21-11-14-23-26(21)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1,3,11,14,18-20H,2,4-10,12-13,15-17H2,(H,24,27);(H,6,7)
• InChIKey: TWAPYUBSBJTVKO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid (CID 44543677) is N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)C1CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is TWAPYUBSBJTVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.C2HF3O2/c27-22(19-9-5-2-6-10-19)24-21-11-14-23-26(21)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1,3,11,14,18-20H,2,4-10,12-13,15-17H2,(H,24,27);(H,6,7).

What are the key properties of N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid?

N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.56 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44543677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).