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

C26H34F3N5O4 — CID 139304178

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

tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 139304178) has the molecular formula C26H34F3N5O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 139304178
• Molecular Formula: C26H34F3N5O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.26
• IUPAC Name: tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C(O)C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H34F3N5O4/c1-5-25(11-14-34(15-12-25)23(37)38-24(2,3)4)33-18-10-13-31-22(36)19(18)21(30)32-17-8-6-16(7-9-17)20(35)26(27,28)29/h6-10,13,20,35H,5,11-12,14-15H2,1-4H3,(H2,30,32)(H2,31,33,36)
• InChIKey: CLZDGUFTLZIXAZ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 133.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.60
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-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 139304178) is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)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-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

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

The InChIKey is CLZDGUFTLZIXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O4/c1-5-25(11-14-34(15-12-25)23(37)38-24(2,3)4)33-18-10-13-31-22(36)19(18)21(30)32-17-8-6-16(7-9-17)20(35)26(27,28)29/h6-10,13,20,35H,5,11-12,14-15H2,1-4H3,(H2,30,32)(H2,31,33,36).

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

tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 537.58 g/mol, XLogP of 4.60, 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-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139304178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).