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

C29H35ClF3NO3 — CID 142386526

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

3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane (PubChem CID 142386526) has the molecular formula C29H35ClF3NO3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane.

Molecular Properties

• Compound Name: 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane
• PubChem CID: 142386526
• Molecular Formula: C29H35ClF3NO3
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.23
• IUPAC Name: 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane
• SMILES: C1CC1.CC(Cc1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(Cl)ccc2C(F)(F)F)CC1)C(=O)O
• InChI: InChI=1S/C26H29ClF3NO3.C3H6/c1-16(24(32)33)13-18-3-4-19-7-8-25(34-23(19)14-18)9-11-31(12-10-25)17(2)21-15-20(27)5-6-22(21)26(28,29)30;1-2-3-1/h3-6,14-17H,7-13H2,1-2H3,(H,32,33);1-3H2
• InChIKey: QAKMBYJLVVKZDL-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane?

The IUPAC name of 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane (CID 142386526) is 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane.

What is the SMILES notation for 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane?

The canonical SMILES for 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane is C1CC1.CC(Cc1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(Cl)ccc2C(F)(F)F)CC1)C(=O)O.

What is the InChIKey of 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane?

The InChIKey is QAKMBYJLVVKZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3NO3.C3H6/c1-16(24(32)33)13-18-3-4-19-7-8-25(34-23(19)14-18)9-11-31(12-10-25)17(2)21-15-20(27)5-6-22(21)26(28,29)30;1-2-3-1/h3-6,14-17H,7-13H2,1-2H3,(H,32,33);1-3H2.

What are the key properties of 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane?

3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane has a molecular weight of 538.05 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane is sourced from PubChem (CID 142386526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).