8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

C21H20BrF3N2O2 — CID 46894128

IUPAC8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cccc(Br)c3O2)CC1
InChIInChI=1S/C21H20BrF3N2O2/c22-17-3-1-2-14-8-9-20(29-18(14)17)10-12-27(13-11-20)19(28)26-16-6-4-15(5-7-16)21(23,24)25/h1-7H,8-13H2,(H,26,28)
InChIKeySWWVNWXXFFDOKL-UHFFFAOYSA-N
MW469.30 g/mol
LogP5.86
Rot. Bonds1

About 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide

8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (PubChem CID 46894128) has the molecular formula C21H20BrF3N2O2 and a molecular weight of 469.30 g/mol. Its IUPAC name is 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
PubChem CID46894128
Molecular FormulaC21H20BrF3N2O2
Molecular Weight469.30 g/mol
Exact Mass468.07
IUPAC Name8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cccc(Br)c3O2)CC1
InChIInChI=1S/C21H20BrF3N2O2/c22-17-3-1-2-14-8-9-20(29-18(14)17)10-12-27(13-11-20)19(28)26-16-6-4-15(5-7-16)21(23,24)25/h1-7H,8-13H2,(H,26,28)
InChIKeySWWVNWXXFFDOKL-UHFFFAOYSA-N
XLogP5.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide (CID 46894128) is 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cccc(Br)c3O2)CC1.
What is the InChIKey of 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
The InChIKey is SWWVNWXXFFDOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N2O2/c22-17-3-1-2-14-8-9-20(29-18(14)17)10-12-27(13-11-20)19(28)26-16-6-4-15(5-7-16)21(23,24)25/h1-7H,8-13H2,(H,26,28).
What are the key properties of 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide?
8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide has a molecular weight of 469.30 g/mol, XLogP of 5.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 46894128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).