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

C27H31ClF3NO4 — CID 135177674

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

3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 135177674) has the molecular formula C27H31ClF3NO4 and a molecular weight of 526.00 g/mol. Its IUPAC name is 3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
• PubChem CID: 135177674
• Molecular Formula: C27H31ClF3NO4
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.19
• IUPAC Name: 3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
• SMILES: CC(Cc1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(Cl)ccc2OCC(F)(F)F)CC1)C(=O)O
• InChI: InChI=1S/C27H31ClF3NO4/c1-17(25(33)34)13-19-3-4-20-7-8-26(36-24(20)14-19)9-11-32(12-10-26)18(2)22-15-21(28)5-6-23(22)35-16-27(29,30)31/h3-6,14-15,17-18H,7-13,16H2,1-2H3,(H,33,34)
• InChIKey: KTVZALVVUHRVNV-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 135177674) is 3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CC(Cc1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(Cl)ccc2OCC(F)(F)F)CC1)C(=O)O.

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

The InChIKey is KTVZALVVUHRVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3NO4/c1-17(25(33)34)13-19-3-4-20-7-8-26(36-24(20)14-19)9-11-32(12-10-26)18(2)22-15-21(28)5-6-23(22)35-16-27(29,30)31/h3-6,14-15,17-18H,7-13,16H2,1-2H3,(H,33,34).

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

3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 526.00 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[1-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135177674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).