tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate

C31H38F3N3O3 — CID 138711392

About tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate

tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 138711392) has the molecular formula C31H38F3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 138711392
• Molecular Formula: C31H38F3N3O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate
• SMILES: CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(Cc2ccc(C(=O)OC(C)(C)C)nc2)CC1
• InChI: InChI=1S/C31H38F3N3O3/c1-5-23(17-21-9-7-6-8-10-21)25-18-27(25)37(29(39)31(32,33)34)24-13-15-36(16-14-24)20-22-11-12-26(35-19-22)28(38)40-30(2,3)4/h6-12,17,19,24-25,27H,5,13-16,18,20H2,1-4H3/b23-17+/t25-,27+/m0/s1
• InChIKey: XBFPMPWZZARUCN-YFHVKILXSA-N
• XLogP: 6.27
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate (CID 138711392) is tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CCN(Cc2ccc(C(=O)OC(C)(C)C)nc2)CC1.

What is the InChIKey of tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate?

The InChIKey is XBFPMPWZZARUCN-YFHVKILXSA-N. The full InChI is InChI=1S/C31H38F3N3O3/c1-5-23(17-21-9-7-6-8-10-21)25-18-27(25)37(29(39)31(32,33)34)24-13-15-36(16-14-24)20-22-11-12-26(35-19-22)28(38)40-30(2,3)4/h6-12,17,19,24-25,27H,5,13-16,18,20H2,1-4H3/b23-17+/t25-,27+/m0/s1.

What are the key properties of tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate?

tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 557.66 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 138711392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).