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

C27H36F3N5O4 — CID 139304398

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

tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 139304398) has the molecular formula C27H36F3N5O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 139304398
• Molecular Formula: C27H36F3N5O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.27
• IUPAC Name: tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(C)(O)C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H36F3N5O4/c1-6-26(12-15-35(16-13-26)23(37)39-24(2,3)4)34-19-11-14-32-22(36)20(19)21(31)33-18-9-7-17(8-10-18)25(5,38)27(28,29)30/h7-11,14,38H,6,12-13,15-16H2,1-5H3,(H2,31,33)(H2,32,34,36)
• InChIKey: JBWIWFJGWKVXJG-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 133.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
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-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 139304398) is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(C)(O)C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is JBWIWFJGWKVXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O4/c1-6-26(12-15-35(16-13-26)23(37)39-24(2,3)4)34-19-11-14-32-22(36)20(19)21(31)33-18-9-7-17(8-10-18)25(5,38)27(28,29)30/h7-11,14,38H,6,12-13,15-16H2,1-5H3,(H2,31,33)(H2,32,34,36).

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

tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 551.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139304398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).