N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide

C25H28F2N2O3 — CID 3461184

IUPACN-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
SMILESCC(CC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc(COc2ccc(F)cc2F)o1
InChIInChI=1S/C25H28F2N2O3/c1-15(10-25-11-16-6-17(12-25)8-18(7-16)13-25)28-29-24(30)23-5-3-20(32-23)14-31-22-4-2-19(26)9-21(22)27/h2-5,9,16-18H,6-8,10-14H2,1H3,(H,29,30)
InChIKeyJGGIHDRHIKYGDW-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.85
Rot. Bonds7

About N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide

N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 3461184) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
PubChem CID3461184
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC NameN-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
SMILESCC(CC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc(COc2ccc(F)cc2F)o1
InChIInChI=1S/C25H28F2N2O3/c1-15(10-25-11-16-6-17(12-25)8-18(7-16)13-25)28-29-24(30)23-5-3-20(32-23)14-31-22-4-2-19(26)9-21(22)27/h2-5,9,16-18H,6-8,10-14H2,1H3,(H,29,30)
InChIKeyJGGIHDRHIKYGDW-UHFFFAOYSA-N
XLogP5.85
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-difluorophenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)furan-2-carboxamide
CID 19453314
N-cycloheptyl-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453107
N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19452955
N-[(E)-1-(1-adamantyl)propan-2-ylideneamino]furan-2-carboxamide
CID 18274046
5-[(2,4-difluorophenoxy)methyl]-N-(4,6-dimethylpyrimidin-2-yl)furan-2-carboxamide
CID 35336375
N-(1-adamantylmethyl)-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19467608
N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-4-aminobenzamide
CID 9071087
N-(3,4-dichlorophenyl)-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453113
5-[(2,4-difluorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
CID 19453273
(6S,7S)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 41067960
(6S,7R)-3-(acetyloxymethyl)-7-[[5-[(2,4-difluorophenoxy)methyl]furan-2-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 41067956
N-(3,5-dichloro-2-pyridinyl)-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 35336225

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide (CID 3461184) is N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide is CC(CC12CC3CC(CC(C3)C1)C2)=NNC(=O)c1ccc(COc2ccc(F)cc2F)o1.
What is the InChIKey of N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is JGGIHDRHIKYGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-15(10-25-11-16-6-17(12-25)8-18(7-16)13-25)28-29-24(30)23-5-3-20(32-23)14-31-22-4-2-19(26)9-21(22)27/h2-5,9,16-18H,6-8,10-14H2,1H3,(H,29,30).
What are the key properties of N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide?
N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propan-2-ylideneamino]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 3461184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).