N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide

C19H20F6N6O — CID 118267220

About N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide

N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide (PubChem CID 118267220) has the molecular formula C19H20F6N6O and a molecular weight of 462.40 g/mol. Its IUPAC name is N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide.

Molecular Properties

• Compound Name: N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide
• PubChem CID: 118267220
• Molecular Formula: C19H20F6N6O
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.16
• IUPAC Name: N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide
• SMILES: CN(C)/C=N/c1n[nH]c(C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C(=O)C(F)(F)F
• InChI: InChI=1S/C19H20F6N6O/c1-30(2)10-27-17-14(16(32)19(23,24)25)15(28-29-17)11-5-7-31(8-6-11)13-4-3-12(9-26-13)18(20,21)22/h3-4,9-11H,5-8H2,1-2H3,(H,28,29)/b27-10+
• InChIKey: UPUKKMOFNQHQBS-YPXUMCKCSA-N
• XLogP: 4.17
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.40
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide?

The IUPAC name of N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide (CID 118267220) is N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide.

What is the SMILES notation for N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide?

The canonical SMILES for N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide is CN(C)/C=N/c1n[nH]c(C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C(=O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide?

The InChIKey is UPUKKMOFNQHQBS-YPXUMCKCSA-N. The full InChI is InChI=1S/C19H20F6N6O/c1-30(2)10-27-17-14(16(32)19(23,24)25)15(28-29-17)11-5-7-31(8-6-11)13-4-3-12(9-26-13)18(20,21)22/h3-4,9-11H,5-8H2,1-2H3,(H,28,29)/b27-10+.

What are the key properties of N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide?

N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide has a molecular weight of 462.40 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-N'-[4-(2,2,2-trifluoroacetyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-1H-pyrazol-3-yl]methanimidamide is sourced from PubChem (CID 118267220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).