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

C28H31F6NO3 — CID 135177679

IUPAC3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC2(CCc3ccc(CC(C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C28H31F6NO3/c1-3-23(21-16-20(27(29,30)31)6-7-22(21)28(32,33)34)35-12-10-26(11-13-35)9-8-19-5-4-18(15-24(19)38-26)14-17(2)25(36)37/h4-7,15-17,23H,3,8-14H2,1-2H3,(H,36,37)
InChIKeyCLXUPFZXRMNYQG-UHFFFAOYSA-N
MW543.55 g/mol
LogP7.30
Rot. Bonds6

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

3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 135177679) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
PubChem CID135177679
Molecular FormulaC28H31F6NO3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC2(CCc3ccc(CC(C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C28H31F6NO3/c1-3-23(21-16-20(27(29,30)31)6-7-22(21)28(32,33)34)35-12-10-26(11-13-35)9-8-19-5-4-18(15-24(19)38-26)14-17(2)25(36)37/h4-7,15-17,23H,3,8-14H2,1-2H3,(H,36,37)
InChIKeyCLXUPFZXRMNYQG-UHFFFAOYSA-N
XLogP7.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 135177679) is 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC2(CCc3ccc(CC(C)C(=O)O)cc3O2)CC1.
What is the InChIKey of 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The InChIKey is CLXUPFZXRMNYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6NO3/c1-3-23(21-16-20(27(29,30)31)6-7-22(21)28(32,33)34)35-12-10-26(11-13-35)9-8-19-5-4-18(15-24(19)38-26)14-17(2)25(36)37/h4-7,15-17,23H,3,8-14H2,1-2H3,(H,36,37).
What are the key properties of 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 543.55 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135177679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).