N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide

C25H20F5N3O2 — CID 90999107

IUPACN-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide
SMILES[H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1OCc1ccccc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C25H20F5N3O2/c26-19-7-4-8-20(27)23(19)33-24(34)21(31)11-12-32-14-17-13-18(25(28,29)30)9-10-22(17)35-15-16-5-2-1-3-6-16/h1-10,12-13,31H,11,14-15H2,(H,33,34)/b31-21-,32-12+
InChIKeyMETUQSNLEUZPJH-ZSIQWMMYSA-N
MW489.44 g/mol
LogP6.18
Rot. Bonds9

About N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide

N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide (PubChem CID 90999107) has the molecular formula C25H20F5N3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide
PubChem CID90999107
Molecular FormulaC25H20F5N3O2
Molecular Weight489.44 g/mol
Exact Mass489.15
IUPAC NameN-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide
SMILES[H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1OCc1ccccc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C25H20F5N3O2/c26-19-7-4-8-20(27)23(19)33-24(34)21(31)11-12-32-14-17-13-18(25(28,29)30)9-10-22(17)35-15-16-5-2-1-3-6-16/h1-10,12-13,31H,11,14-15H2,(H,33,34)/b31-21-,32-12+
InChIKeyMETUQSNLEUZPJH-ZSIQWMMYSA-N
XLogP6.18
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide (CID 90999107) is N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide is [H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1OCc1ccccc1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide?
The InChIKey is METUQSNLEUZPJH-ZSIQWMMYSA-N. The full InChI is InChI=1S/C25H20F5N3O2/c26-19-7-4-8-20(27)23(19)33-24(34)21(31)11-12-32-14-17-13-18(25(28,29)30)9-10-22(17)35-15-16-5-2-1-3-6-16/h1-10,12-13,31H,11,14-15H2,(H,33,34)/b31-21-,32-12+.
What are the key properties of N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide?
N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide has a molecular weight of 489.44 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-imino-4-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methylimino]butanamide is sourced from PubChem (CID 90999107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).