tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate

C28H29ClF3N5O2S — CID 91411372

About tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 91411372) has the molecular formula C28H29ClF3N5O2S and a molecular weight of 592.09 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 91411372
• Molecular Formula: C28H29ClF3N5O2S
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.17
• IUPAC Name: tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)s1)C(F)(F)F
• InChI: InChI=1S/C28H29ClF3N5O2S/c1-27(2,3)39-26(38)37-14-12-36(13-15-37)25-11-8-18(17-34-25)22-9-10-23(40-22)21(16-24(33)28(30,31)32)35-20-7-5-4-6-19(20)29/h4-11,17,33H,12-16H2,1-3H3/b33-24-,35-21+
• InChIKey: GPSYOYIAOVOUJA-YEFJIMDUSA-N
• XLogP: 7.61
• TPSA: 81.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 91411372) is tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)s1)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is GPSYOYIAOVOUJA-YEFJIMDUSA-N. The full InChI is InChI=1S/C28H29ClF3N5O2S/c1-27(2,3)39-26(38)37-14-12-36(13-15-37)25-11-8-18(17-34-25)22-9-10-23(40-22)21(16-24(33)28(30,31)32)35-20-7-5-4-6-19(20)29/h4-11,17,33H,12-16H2,1-3H3/b33-24-,35-21+.

What are the key properties of tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 592.09 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 91411372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).