(E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one

C28H31ClF2N2O3 — CID 89185986

About (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one

(E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one (PubChem CID 89185986) has the molecular formula C28H31ClF2N2O3 and a molecular weight of 517.02 g/mol. Its IUPAC name is (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
• PubChem CID: 89185986
• Molecular Formula: C28H31ClF2N2O3
• Molecular Weight: 517.02 g/mol
• Exact Mass: 516.20
• IUPAC Name: (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](O)CN2CCC3(CC2)COc2cc(Cl)ccc23)CC1
• InChI: InChI=1S/C28H31ClF2N2O3/c29-21-2-3-24-26(15-21)36-18-28(24)7-11-32(12-8-28)17-25(34)20-5-9-33(10-6-20)27(35)4-1-19-13-22(30)16-23(31)14-19/h1-4,13-16,20,25,34H,5-12,17-18H2/b4-1+/t25-/m0/s1
• InChIKey: LDZXUMBZSOYJLA-KKYBGTANSA-N
• XLogP: 4.66
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.02
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one (CID 89185986) is (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(F)cc(F)c1)N1CCC([C@@H](O)CN2CCC3(CC2)COc2cc(Cl)ccc23)CC1.

What is the InChIKey of (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

The InChIKey is LDZXUMBZSOYJLA-KKYBGTANSA-N. The full InChI is InChI=1S/C28H31ClF2N2O3/c29-21-2-3-24-26(15-21)36-18-28(24)7-11-32(12-8-28)17-25(34)20-5-9-33(10-6-20)27(35)4-1-19-13-22(30)16-23(31)14-19/h1-4,13-16,20,25,34H,5-12,17-18H2/b4-1+/t25-/m0/s1.

What are the key properties of (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one?

(E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one has a molecular weight of 517.02 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(1R)-2-(6-chlorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]-3-(3,5-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 89185986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).