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

C31H36F3NO4 — CID 135155045

IUPAC3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(Cc2cc(C3CC3)ccc2OC(F)(F)F)CC1)C1CC1
InChIInChI=1S/C31H36F3NO4/c1-19(29(36)37)28(22-5-6-22)24-7-4-21-10-11-30(38-27(21)17-24)12-14-35(15-13-30)18-25-16-23(20-2-3-20)8-9-26(25)39-31(32,33)34/h4,7-9,16-17,19-20,22,28H,2-3,5-6,10-15,18H2,1H3,(H,36,37)
InChIKeyRSKVKLJNEFXLOW-UHFFFAOYSA-N
MW543.63 g/mol
LogP7.04
Rot. Bonds8

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

3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 135155045) has the molecular formula C31H36F3NO4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
PubChem CID135155045
Molecular FormulaC31H36F3NO4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(Cc2cc(C3CC3)ccc2OC(F)(F)F)CC1)C1CC1
InChIInChI=1S/C31H36F3NO4/c1-19(29(36)37)28(22-5-6-22)24-7-4-21-10-11-30(38-27(21)17-24)12-14-35(15-13-30)18-25-16-23(20-2-3-20)8-9-26(25)39-31(32,33)34/h4,7-9,16-17,19-20,22,28H,2-3,5-6,10-15,18H2,1H3,(H,36,37)
InChIKeyRSKVKLJNEFXLOW-UHFFFAOYSA-N
XLogP7.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 135155045) is 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC1(CC2)CCN(Cc2cc(C3CC3)ccc2OC(F)(F)F)CC1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The InChIKey is RSKVKLJNEFXLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3NO4/c1-19(29(36)37)28(22-5-6-22)24-7-4-21-10-11-30(38-27(21)17-24)12-14-35(15-13-30)18-25-16-23(20-2-3-20)8-9-26(25)39-31(32,33)34/h4,7-9,16-17,19-20,22,28H,2-3,5-6,10-15,18H2,1H3,(H,36,37).
What are the key properties of 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 543.63 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[1'-[[5-cyclopropyl-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135155045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).