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

C27H31ClF3NO4 — CID 135177697

IUPAC3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCCC(c1cc(Cl)ccc1OC(F)(F)F)N1CCC2(CCc3ccc(CC(C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C27H31ClF3NO4/c1-3-22(21-16-20(28)6-7-23(21)36-27(29,30)31)32-12-10-26(11-13-32)9-8-19-5-4-18(15-24(19)35-26)14-17(2)25(33)34/h4-7,15-17,22H,3,8-14H2,1-2H3,(H,33,34)
InChIKeyBRMLWQNWCKXZTM-UHFFFAOYSA-N
MW526.00 g/mol
LogP6.81
Rot. Bonds7

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

3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 135177697) has the molecular formula C27H31ClF3NO4 and a molecular weight of 526.00 g/mol. Its IUPAC name is 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
PubChem CID135177697
Molecular FormulaC27H31ClF3NO4
Molecular Weight526.00 g/mol
Exact Mass525.19
IUPAC Name3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCCC(c1cc(Cl)ccc1OC(F)(F)F)N1CCC2(CCc3ccc(CC(C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C27H31ClF3NO4/c1-3-22(21-16-20(28)6-7-23(21)36-27(29,30)31)32-12-10-26(11-13-32)9-8-19-5-4-18(15-24(19)35-26)14-17(2)25(33)34/h4-7,15-17,22H,3,8-14H2,1-2H3,(H,33,34)
InChIKeyBRMLWQNWCKXZTM-UHFFFAOYSA-N
XLogP6.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 135177697) is 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[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]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CCC(c1cc(Cl)ccc1OC(F)(F)F)N1CCC2(CCc3ccc(CC(C)C(=O)O)cc3O2)CC1.
What is the InChIKey of 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The InChIKey is BRMLWQNWCKXZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3NO4/c1-3-22(21-16-20(28)6-7-23(21)36-27(29,30)31)32-12-10-26(11-13-32)9-8-19-5-4-18(15-24(19)35-26)14-17(2)25(33)34/h4-7,15-17,22H,3,8-14H2,1-2H3,(H,33,34).
What are the key properties of 3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 526.00 g/mol, XLogP of 6.81, 7 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]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135177697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).