tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate

C31H36F3N7O3 — CID 88574690

About tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 88574690) has the molecular formula C31H36F3N7O3 and a molecular weight of 611.67 g/mol. Its IUPAC name is tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 88574690
• Molecular Formula: C31H36F3N7O3
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.28
• IUPAC Name: tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate
• SMILES: C=C/C(=C\c1ncc(-c2cccc(NC(=O)NCC(F)(F)F)c2)n1N)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1
• InChI: InChI=1S/C31H36F3N7O3/c1-5-20(23-9-10-25(36-17-23)21-11-13-40(14-12-21)29(43)44-30(2,3)4)16-27-37-18-26(41(27)35)22-7-6-8-24(15-22)39-28(42)38-19-31(32,33)34/h5-10,15-18,21H,1,11-14,19,35H2,2-4H3,(H2,38,39,42)/b20-16+
• InChIKey: OUDKZKOAUWUILC-CAPFRKAQSA-N
• XLogP: 6.18
• TPSA: 127.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate (CID 88574690) is tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate is C=C/C(=C\c1ncc(-c2cccc(NC(=O)NCC(F)(F)F)c2)n1N)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1.

What is the InChIKey of tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate?

The InChIKey is OUDKZKOAUWUILC-CAPFRKAQSA-N. The full InChI is InChI=1S/C31H36F3N7O3/c1-5-20(23-9-10-25(36-17-23)21-11-13-40(14-12-21)29(43)44-30(2,3)4)16-27-37-18-26(41(27)35)22-7-6-8-24(15-22)39-28(42)38-19-31(32,33)34/h5-10,15-18,21H,1,11-14,19,35H2,2-4H3,(H2,38,39,42)/b20-16+.

What are the key properties of tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 611.67 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(1E)-1-[1-amino-5-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazol-2-yl]buta-1,3-dien-2-yl]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 88574690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).