tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C26H31F3N6O3 — CID 144712911

About tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 144712911) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 144712911
• Molecular Formula: C26H31F3N6O3
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.24
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(CC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C26H31F3N6O3/c1-24(2,3)38-23(37)35-14-10-25(9-12-30,11-15-35)34-19-8-13-32-22(36)20(19)21(31)33-18-6-4-17(5-7-18)16-26(27,28)29/h4-8,13H,9-11,14-16H2,1-3H3,(H2,31,33)(H2,32,34,36)
• InChIKey: VVKUKYZNZPZEGK-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 144712911) is tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(CC(F)(F)F)cc2)CC1.

What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is VVKUKYZNZPZEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-24(2,3)38-23(37)35-14-10-25(9-12-30,11-15-35)34-19-8-13-32-22(36)20(19)21(31)33-18-6-4-17(5-7-18)16-26(27,28)29/h4-8,13H,9-11,14-16H2,1-3H3,(H2,31,33)(H2,32,34,36).

What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 532.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 144712911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).