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

C26H28ClF4NO4 — CID 135177701

IUPAC3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1F)OC1(CC2)CCN(C(C)c2cc(Cl)ccc2OC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C26H28ClF4NO4/c1-15(24(33)34)13-18-4-3-17-7-8-25(36-23(17)22(18)28)9-11-32(12-10-25)16(2)20-14-19(27)5-6-21(20)35-26(29,30)31/h3-6,14-16H,7-13H2,1-2H3,(H,33,34)
InChIKeyWUESFNQFYIJRNY-UHFFFAOYSA-N
MW529.96 g/mol
LogP6.56
Rot. Bonds6

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

3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 135177701) has the molecular formula C26H28ClF4NO4 and a molecular weight of 529.96 g/mol. Its IUPAC name is 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
PubChem CID135177701
Molecular FormulaC26H28ClF4NO4
Molecular Weight529.96 g/mol
Exact Mass529.16
IUPAC Name3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1F)OC1(CC2)CCN(C(C)c2cc(Cl)ccc2OC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C26H28ClF4NO4/c1-15(24(33)34)13-18-4-3-17-7-8-25(36-23(17)22(18)28)9-11-32(12-10-25)16(2)20-14-19(27)5-6-21(20)35-26(29,30)31/h3-6,14-16H,7-13H2,1-2H3,(H,33,34)
InChIKeyWUESFNQFYIJRNY-UHFFFAOYSA-N
XLogP6.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 135177701) is 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CC(Cc1ccc2c(c1F)OC1(CC2)CCN(C(C)c2cc(Cl)ccc2OC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The InChIKey is WUESFNQFYIJRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF4NO4/c1-15(24(33)34)13-18-4-3-17-7-8-25(36-23(17)22(18)28)9-11-32(12-10-25)16(2)20-14-19(27)5-6-21(20)35-26(29,30)31/h3-6,14-16H,7-13H2,1-2H3,(H,33,34).
What are the key properties of 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 529.96 g/mol, XLogP of 6.56, 6 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-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135177701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).