N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide

C22H31F3N4O2 — CID 42706002

About N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide

N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide (PubChem CID 42706002) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
• PubChem CID: 42706002
• Molecular Formula: C22H31F3N4O2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.24
• IUPAC Name: N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
• SMILES: CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
• InChI: InChI=1S/C22H31F3N4O2/c1-15(2)18(27-20(30)16-7-4-3-5-8-16)21(31)29-13-11-28(12-14-29)19-17(22(23,24)25)9-6-10-26-19/h6,9-10,15-16,18H,3-5,7-8,11-14H2,1-2H3,(H,27,30)
• InChIKey: PXYHHZDVYWNIPR-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide (CID 42706002) is N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1.

What is the InChIKey of N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?

The InChIKey is PXYHHZDVYWNIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c1-15(2)18(27-20(30)16-7-4-3-5-8-16)21(31)29-13-11-28(12-14-29)19-17(22(23,24)25)9-6-10-26-19/h6,9-10,15-16,18H,3-5,7-8,11-14H2,1-2H3,(H,27,30).

What are the key properties of N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide?

N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide has a molecular weight of 440.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 42706002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).