3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid

C29H33F4NO4 — CID 146225071

About 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid

3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 146225071) has the molecular formula C29H33F4NO4 and a molecular weight of 535.58 g/mol. Its IUPAC name is 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
• PubChem CID: 146225071
• Molecular Formula: C29H33F4NO4
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.23
• IUPAC Name: 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
• SMILES: CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(OC(F)(F)F)ccc2F)CC1)C1CC1
• InChI: InChI=1S/C29H33F4NO4/c1-17(27(35)36)26(20-4-5-20)21-6-3-19-9-10-28(38-25(19)15-21)11-13-34(14-12-28)18(2)23-16-22(7-8-24(23)30)37-29(31,32)33/h3,6-8,15-18,20,26H,4-5,9-14H2,1-2H3,(H,35,36)
• InChIKey: WAFORYLBNYGIMS-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 146225071) is 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(OC(F)(F)F)ccc2F)CC1)C1CC1.

What is the InChIKey of 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

The InChIKey is WAFORYLBNYGIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4NO4/c1-17(27(35)36)26(20-4-5-20)21-6-3-19-9-10-28(38-25(19)15-21)11-13-34(14-12-28)18(2)23-16-22(7-8-24(23)30)37-29(31,32)33/h3,6-8,15-18,20,26H,4-5,9-14H2,1-2H3,(H,35,36).

What are the key properties of 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?

3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 535.58 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146225071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).