N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide

C25H28F3N3O2 — CID 58295807

IUPACN-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide
SMILESCNC(=O)N1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C25H28F3N3O2/c1-29-23(33)31-16-19-7-3-4-8-20(19)24(17-31)12-14-30(15-13-24)22(32)11-10-18-6-2-5-9-21(18)25(26,27)28/h2-9H,10-17H2,1H3,(H,29,33)
InChIKeyVQJMHRBBRKGIGK-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.35
Rot. Bonds3

About N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide

N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide (PubChem CID 58295807) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide
PubChem CID58295807
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC NameN-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide
SMILESCNC(=O)N1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C25H28F3N3O2/c1-29-23(33)31-16-19-7-3-4-8-20(19)24(17-31)12-14-30(15-13-24)22(32)11-10-18-6-2-5-9-21(18)25(26,27)28/h2-9H,10-17H2,1H3,(H,29,33)
InChIKeyVQJMHRBBRKGIGK-UHFFFAOYSA-N
XLogP4.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide?
The IUPAC name of N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide (CID 58295807) is N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide is CNC(=O)N1Cc2ccccc2C2(CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide?
The InChIKey is VQJMHRBBRKGIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-29-23(33)31-16-19-7-3-4-8-20(19)24(17-31)12-14-30(15-13-24)22(32)11-10-18-6-2-5-9-21(18)25(26,27)28/h2-9H,10-17H2,1H3,(H,29,33).
What are the key properties of N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide?
N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 58295807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).