2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide

C24H28F3N3O3 — CID 76528519

IUPAC2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C24H28F3N3O3/c1-17(30-33-16-19-2-6-21(7-3-19)24(25,26)27)20-4-8-22(9-5-20)28-15-23(31)29-14-18-10-12-32-13-11-18/h2-9,18,28H,10-16H2,1H3,(H,29,31)
InChIKeyQHEZBVITCXFTRN-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.60
Rot. Bonds9

About 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide

2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 76528519) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide
PubChem CID76528519
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)cc1
InChIInChI=1S/C24H28F3N3O3/c1-17(30-33-16-19-2-6-21(7-3-19)24(25,26)27)20-4-8-22(9-5-20)28-15-23(31)29-14-18-10-12-32-13-11-18/h2-9,18,28H,10-16H2,1H3,(H,29,31)
InChIKeyQHEZBVITCXFTRN-UHFFFAOYSA-N
XLogP4.60
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide (CID 76528519) is 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide is CC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(NCC(=O)NCC2CCOCC2)cc1.
What is the InChIKey of 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is QHEZBVITCXFTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-17(30-33-16-19-2-6-21(7-3-19)24(25,26)27)20-4-8-22(9-5-20)28-15-23(31)29-14-18-10-12-32-13-11-18/h2-9,18,28H,10-16H2,1H3,(H,29,31).
What are the key properties of 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 463.50 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]anilino]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 76528519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).