1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid

C24H25F3N2O3 — CID 68795380

IUPAC1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)20-8-4-1-5-17(20)9-10-21(30)28-13-11-23(12-14-28)16-29(22(31)32)15-18-6-2-3-7-19(18)23/h1-8H,9-16H2,(H,31,32)
InChIKeyWHZNVBMLDXQACL-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.69
Rot. Bonds3

About 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid

1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid (PubChem CID 68795380) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid
PubChem CID68795380
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)N1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)20-8-4-1-5-17(20)9-10-21(30)28-13-11-23(12-14-28)16-29(22(31)32)15-18-6-2-3-7-19(18)23/h1-8H,9-16H2,(H,31,32)
InChIKeyWHZNVBMLDXQACL-UHFFFAOYSA-N
XLogP4.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid (CID 68795380) is 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid is O=C(O)N1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is WHZNVBMLDXQACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c25-24(26,27)20-8-4-1-5-17(20)9-10-21(30)28-13-11-23(12-14-28)16-29(22(31)32)15-18-6-2-3-7-19(18)23/h1-8H,9-16H2,(H,31,32).
What are the key properties of 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid?
1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 446.47 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 68795380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).