(2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

C28H23ClF5N3O2 — CID 53345727

About (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 53345727) has the molecular formula C28H23ClF5N3O2 and a molecular weight of 563.95 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• PubChem CID: 53345727
• Molecular Formula: C28H23ClF5N3O2
• Molecular Weight: 563.95 g/mol
• Exact Mass: 563.14
• IUPAC Name: (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• SMILES: O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(F)c(F)c3)CC2)c2cc(OC(F)(F)F)ccc21
• InChI: InChI=1S/C28H23ClF5N3O2/c29-25-15-19(7-10-35-25)26(38)37-17-27(21-16-20(4-6-24(21)37)39-28(32,33)34)8-12-36(13-9-27)11-1-2-18-3-5-22(30)23(31)14-18/h1-7,10,14-16H,8-9,11-13,17H2/b2-1+
• InChIKey: RSEDCDNTQYGQPP-OWOJBTEDSA-N
• XLogP: 6.62
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.95
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The IUPAC name of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 53345727) is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

What is the SMILES notation for (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The canonical SMILES for (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(F)c(F)c3)CC2)c2cc(OC(F)(F)F)ccc21.

What is the InChIKey of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The InChIKey is RSEDCDNTQYGQPP-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H23ClF5N3O2/c29-25-15-19(7-10-35-25)26(38)37-17-27(21-16-20(4-6-24(21)37)39-28(32,33)34)8-12-36(13-9-27)11-1-2-18-3-5-22(30)23(31)14-18/h1-7,10,14-16H,8-9,11-13,17H2/b2-1+.

What are the key properties of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

(2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 563.95 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-pyridinyl)-[1'-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 53345727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).