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

C25H26ClF4NO3 — CID 135177692

IUPAC3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC1(CC2)CCN(Cc2cc(C(F)(F)F)cc(Cl)c2F)CC1)C(=O)O
InChIInChI=1S/C25H26ClF4NO3/c1-15(23(32)33)10-16-2-3-17-4-5-24(34-21(17)11-16)6-8-31(9-7-24)14-18-12-19(25(28,29)30)13-20(26)22(18)27/h2-3,11-13,15H,4-10,14H2,1H3,(H,32,33)
InChIKeyXKBUAYBXAQYSJJ-UHFFFAOYSA-N
MW499.93 g/mol
LogP6.12
Rot. Bonds5

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

3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 135177692) has the molecular formula C25H26ClF4NO3 and a molecular weight of 499.93 g/mol. Its IUPAC name is 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
PubChem CID135177692
Molecular FormulaC25H26ClF4NO3
Molecular Weight499.93 g/mol
Exact Mass499.15
IUPAC Name3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC1(CC2)CCN(Cc2cc(C(F)(F)F)cc(Cl)c2F)CC1)C(=O)O
InChIInChI=1S/C25H26ClF4NO3/c1-15(23(32)33)10-16-2-3-17-4-5-24(34-21(17)11-16)6-8-31(9-7-24)14-18-12-19(25(28,29)30)13-20(26)22(18)27/h2-3,11-13,15H,4-10,14H2,1H3,(H,32,33)
InChIKeyXKBUAYBXAQYSJJ-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.93
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 135177692) is 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CC(Cc1ccc2c(c1)OC1(CC2)CCN(Cc2cc(C(F)(F)F)cc(Cl)c2F)CC1)C(=O)O.
What is the InChIKey of 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The InChIKey is XKBUAYBXAQYSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF4NO3/c1-15(23(32)33)10-16-2-3-17-4-5-24(34-21(17)11-16)6-8-31(9-7-24)14-18-12-19(25(28,29)30)13-20(26)22(18)27/h2-3,11-13,15H,4-10,14H2,1H3,(H,32,33).
What are the key properties of 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 499.93 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135177692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).