4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide

C23H22F5N3O2 — CID 90870002

IUPAC4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide
SMILES[H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1OCC1CCC1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C23H22F5N3O2/c24-17-5-2-6-18(25)21(17)31-22(32)19(29)9-10-30-12-15-11-16(23(26,27)28)7-8-20(15)33-13-14-3-1-4-14/h2,5-8,10-11,14,29H,1,3-4,9,12-13H2,(H,31,32)/b29-19-,30-10+
InChIKeyLQOTUPGMUAAISG-BHLSPANMSA-N
MW467.44 g/mol
LogP5.78
Rot. Bonds9

About 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide

4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide (PubChem CID 90870002) has the molecular formula C23H22F5N3O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide.

Molecular Properties

Compound Name4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide
PubChem CID90870002
Molecular FormulaC23H22F5N3O2
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC Name4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide
SMILES[H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1OCC1CCC1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C23H22F5N3O2/c24-17-5-2-6-18(25)21(17)31-22(32)19(29)9-10-30-12-15-11-16(23(26,27)28)7-8-20(15)33-13-14-3-1-4-14/h2,5-8,10-11,14,29H,1,3-4,9,12-13H2,(H,31,32)/b29-19-,30-10+
InChIKeyLQOTUPGMUAAISG-BHLSPANMSA-N
XLogP5.78
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-difluorophenyl)-4-[(2-ethoxyphenyl)methylimino]-2-iminobutanamide
CID 90973750
N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide
CID 90999107
N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide
CID 91054913
N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide
CID 91138937
N-(2,6-difluorophenyl)-2-imino-4-[[2-(2-methylpropoxy)phenyl]methylimino]butanamide
CID 91299722
4-[(2-cyclopentyloxyphenyl)methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide
CID 91426121
N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide
CID 123558805
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-fluorophenyl]propanamide
CID 126515974
N-[2-(difluoromethyl)-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]propanamide
CID 126588302
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]propanamide
CID 126588303
N-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]propanamide
CID 126588872
N-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 126588886

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide?
The IUPAC name of 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide (CID 90870002) is 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide.
What is the SMILES notation for 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide?
The canonical SMILES for 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide is [H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1OCC1CCC1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide?
The InChIKey is LQOTUPGMUAAISG-BHLSPANMSA-N. The full InChI is InChI=1S/C23H22F5N3O2/c24-17-5-2-6-18(25)21(17)31-22(32)19(29)9-10-30-12-15-11-16(23(26,27)28)7-8-20(15)33-13-14-3-1-4-14/h2,5-8,10-11,14,29H,1,3-4,9,12-13H2,(H,31,32)/b29-19-,30-10+.
What are the key properties of 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide?
4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide has a molecular weight of 467.44 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclobutylmethoxy)-5-(trifluoromethyl)phenyl]methylimino]-N-(2,6-difluorophenyl)-2-iminobutanamide is sourced from PubChem (CID 90870002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).