N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide

C27H34F3N7O2 — CID 145433258

About N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide

N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide (PubChem CID 145433258) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 145433258
• Molecular Formula: C27H34F3N7O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.27
• IUPAC Name: N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.N#Cc1ccc(CCNC=O)cc1
• InChI: InChI=1S/C17H24F3N5O.C10H10N2O/c1-12(26)21-11-13-4-8-25(9-5-13)15-10-14(24-6-2-3-7-24)22-16(23-15)17(18,19)20;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h10,13H,2-9,11H2,1H3,(H,21,26);1-4,8H,5-6H2,(H,12,13)
• InChIKey: WMBVQVUGURSREW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 114.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide (CID 145433258) is N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide.

What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.N#Cc1ccc(CCNC=O)cc1.

What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide?

The InChIKey is WMBVQVUGURSREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O.C10H10N2O/c1-12(26)21-11-13-4-8-25(9-5-13)15-10-14(24-6-2-3-7-24)22-16(23-15)17(18,19)20;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h10,13H,2-9,11H2,1H3,(H,21,26);1-4,8H,5-6H2,(H,12,13).

What are the key properties of N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide?

N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide has a molecular weight of 545.61 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 145433258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).