ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate

C28H37F3N4O2 — CID 89068551

About ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate

ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 89068551) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
• PubChem CID: 89068551
• Molecular Formula: C28H37F3N4O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.29
• IUPAC Name: ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
• SMILES: CCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@H](NCCCN1CCCCC1)c1ccc(N)cc1
• InChI: InChI=1S/C28H37F3N4O2/c1-3-37-27(36)25(20(2)34-24-10-7-9-22(19-24)28(29,30)31)26(21-11-13-23(32)14-12-21)33-15-8-18-35-16-5-4-6-17-35/h7,9-14,19,26,33-34H,3-6,8,15-18,32H2,1-2H3/b25-20+/t26-/m1/s1
• InChIKey: NIQDRZQTUMKTQU-ZQBMCQTHSA-N
• XLogP: 5.74
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate?

The IUPAC name of ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate (CID 89068551) is ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate.

What is the SMILES notation for ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate?

The canonical SMILES for ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate is CCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@H](NCCCN1CCCCC1)c1ccc(N)cc1.

What is the InChIKey of ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate?

The InChIKey is NIQDRZQTUMKTQU-ZQBMCQTHSA-N. The full InChI is InChI=1S/C28H37F3N4O2/c1-3-37-27(36)25(20(2)34-24-10-7-9-22(19-24)28(29,30)31)26(21-11-13-23(32)14-12-21)33-15-8-18-35-16-5-4-6-17-35/h7,9-14,19,26,33-34H,3-6,8,15-18,32H2,1-2H3/b25-20+/t26-/m1/s1.

What are the key properties of ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate?

ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 518.62 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 89068551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).