ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate

C27H32F3N3O3S — CID 147699710

About ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 147699710) has the molecular formula C27H32F3N3O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate
• PubChem CID: 147699710
• Molecular Formula: C27H32F3N3O3S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.21
• IUPAC Name: ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1cnc(CN2CCC(N(C(=O)C(F)(F)F)[C@@H]3C[C@H]3/C(=C/c3ccccc3)CC)CC2)s1
• InChI: InChI=1S/C27H32F3N3O3S/c1-3-19(14-18-8-6-5-7-9-18)21-15-22(21)33(26(35)27(28,29)30)20-10-12-32(13-11-20)17-24-31-16-23(37-24)25(34)36-4-2/h5-9,14,16,20-22H,3-4,10-13,15,17H2,1-2H3/b19-14+/t21-,22+/m0/s1
• InChIKey: GSPMWQKVUVRYOC-ISHKIFBASA-N
• XLogP: 5.56
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate (CID 147699710) is ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(CN2CCC(N(C(=O)C(F)(F)F)[C@@H]3C[C@H]3/C(=C/c3ccccc3)CC)CC2)s1.

What is the InChIKey of ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate?

The InChIKey is GSPMWQKVUVRYOC-ISHKIFBASA-N. The full InChI is InChI=1S/C27H32F3N3O3S/c1-3-19(14-18-8-6-5-7-9-18)21-15-22(21)33(26(35)27(28,29)30)20-10-12-32(13-11-20)17-24-31-16-23(37-24)25(34)36-4-2/h5-9,14,16,20-22H,3-4,10-13,15,17H2,1-2H3/b19-14+/t21-,22+/m0/s1.

What are the key properties of ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 535.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 147699710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).