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

C25H27ClF3NO4 — CID 135178200

IUPAC3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1F)OC1(CC2)CCN(Cc2cc(Cl)ccc2OC(F)F)CC1)C(=O)O
InChIInChI=1S/C25H27ClF3NO4/c1-15(23(31)32)12-17-3-2-16-6-7-25(34-22(16)21(17)27)8-10-30(11-9-25)14-18-13-19(26)4-5-20(18)33-24(28)29/h2-5,13,15,24H,6-12,14H2,1H3,(H,31,32)
InChIKeyZVEFZWVWOPSZCI-UHFFFAOYSA-N
MW497.94 g/mol
LogP5.70
Rot. Bonds7

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

3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 135178200) has the molecular formula C25H27ClF3NO4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
PubChem CID135178200
Molecular FormulaC25H27ClF3NO4
Molecular Weight497.94 g/mol
Exact Mass497.16
IUPAC Name3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1F)OC1(CC2)CCN(Cc2cc(Cl)ccc2OC(F)F)CC1)C(=O)O
InChIInChI=1S/C25H27ClF3NO4/c1-15(23(31)32)12-17-3-2-16-6-7-25(34-22(16)21(17)27)8-10-30(11-9-25)14-18-13-19(26)4-5-20(18)33-24(28)29/h2-5,13,15,24H,6-12,14H2,1H3,(H,31,32)
InChIKeyZVEFZWVWOPSZCI-UHFFFAOYSA-N
XLogP5.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 135178200) is 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CC(Cc1ccc2c(c1F)OC1(CC2)CCN(Cc2cc(Cl)ccc2OC(F)F)CC1)C(=O)O.
What is the InChIKey of 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The InChIKey is ZVEFZWVWOPSZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO4/c1-15(23(31)32)12-17-3-2-16-6-7-25(34-22(16)21(17)27)8-10-30(11-9-25)14-18-13-19(26)4-5-20(18)33-24(28)29/h2-5,13,15,24H,6-12,14H2,1H3,(H,31,32).
What are the key properties of 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 497.94 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135178200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).