3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid

C25H27ClF3NO3 — CID 135177677

About 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid

3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 135177677) has the molecular formula C25H27ClF3NO3 and a molecular weight of 481.94 g/mol. Its IUPAC name is 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
• PubChem CID: 135177677
• Molecular Formula: C25H27ClF3NO3
• Molecular Weight: 481.94 g/mol
• Exact Mass: 481.16
• IUPAC Name: 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
• SMILES: CC(Cc1ccc2c(c1F)OC1(CC2)CCN(C(C)c2cc(F)cc(F)c2Cl)CC1)C(=O)O
• InChI: InChI=1S/C25H27ClF3NO3/c1-14(24(31)32)11-17-4-3-16-5-6-25(33-23(16)22(17)29)7-9-30(10-8-25)15(2)19-12-18(27)13-20(28)21(19)26/h3-4,12-15H,5-11H2,1-2H3,(H,31,32)
• InChIKey: FKHZXNSAULNXAT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.94
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 135177677) is 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CC(Cc1ccc2c(c1F)OC1(CC2)CCN(C(C)c2cc(F)cc(F)c2Cl)CC1)C(=O)O.

What is the InChIKey of 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The InChIKey is FKHZXNSAULNXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO3/c1-14(24(31)32)11-17-4-3-16-5-6-25(33-23(16)22(17)29)7-9-30(10-8-25)15(2)19-12-18(27)13-20(28)21(19)26/h3-4,12-15H,5-11H2,1-2H3,(H,31,32).

What are the key properties of 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 481.94 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[1-(2-chloro-3,5-difluorophenyl)ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135177677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).