N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C22H23F3N2O — CID 126462966

IUPACN-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1ccccc1)C1CC12CCN(Cc1c(F)ccc(F)c1F)CC2
InChIInChI=1S/C22H23F3N2O/c23-18-6-7-19(24)20(25)16(18)14-27-10-8-22(9-11-27)12-17(22)21(28)26-13-15-4-2-1-3-5-15/h1-7,17H,8-14H2,(H,26,28)
InChIKeyPOFOXTKXJIMAHY-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.02
Rot. Bonds5

About N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 126462966) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID126462966
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC NameN-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1ccccc1)C1CC12CCN(Cc1c(F)ccc(F)c1F)CC2
InChIInChI=1S/C22H23F3N2O/c23-18-6-7-19(24)20(25)16(18)14-27-10-8-22(9-11-27)12-17(22)21(28)26-13-15-4-2-1-3-5-15/h1-7,17H,8-14H2,(H,26,28)
InChIKeyPOFOXTKXJIMAHY-UHFFFAOYSA-N
XLogP4.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-6-[(4-fluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462563
6-benzyl-N-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126462699
N-benzyl-6-[(3-chloro-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 118754130
6-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463249
(2R)-N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42210163
6-[(3-phenoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126466559
N-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126464637
N-benzyl-6-(cyclohex-3-ene-1-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465913
6-benzyl-N-(2-imidazol-1-ylethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467180
(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42170363
(1R)-N-benzyl-2,2-diphenylcyclopropane-1-carboxamide
CID 1247410
N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45216913

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 126462966) is N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCc1ccccc1)C1CC12CCN(Cc1c(F)ccc(F)c1F)CC2.
What is the InChIKey of N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is POFOXTKXJIMAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c23-18-6-7-19(24)20(25)16(18)14-27-10-8-22(9-11-27)12-17(22)21(28)26-13-15-4-2-1-3-5-15/h1-7,17H,8-14H2,(H,26,28).
What are the key properties of N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 126462966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).