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

C31H43F3N6O3 — CID 139304393

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

tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 139304393) has the molecular formula C31H43F3N6O3 and a molecular weight of 604.72 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 139304393
• Molecular Formula: C31H43F3N6O3
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.33
• IUPAC Name: tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3CCN(CC(F)(F)F)CC3)cc2)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H43F3N6O3/c1-5-30(13-18-40(19-14-30)28(42)43-29(2,3)4)38-24-10-15-36-27(41)25(24)26(35)37-23-8-6-21(7-9-23)22-11-16-39(17-12-22)20-31(32,33)34/h6-10,15,22H,5,11-14,16-20H2,1-4H3,(H2,35,37)(H2,36,38,41)
• InChIKey: LFKMWSKWCLNHTG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 116.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	5.75
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-ethyl-4-[[2-oxo-3-[N'-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 139304393) is tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-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-(2,2,2-trifluoroethyl)piperidin-4-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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(C3CCN(CC(F)(F)F)CC3)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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is LFKMWSKWCLNHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3N6O3/c1-5-30(13-18-40(19-14-30)28(42)43-29(2,3)4)38-24-10-15-36-27(41)25(24)26(35)37-23-8-6-21(7-9-23)22-11-16-39(17-12-22)20-31(32,33)34/h6-10,15,22H,5,11-14,16-20H2,1-4H3,(H2,35,37)(H2,36,38,41).

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

tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 604.72 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139304393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).