N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide

C23H26F5N5O — CID 123381405

IUPACN-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide
SMILESCCCNc1ccc(C(F)(F)F)cc1C(N)=N/C(=N/C(C)(C)C)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C23H26F5N5O/c1-5-10-30-18-9-7-14(23(26,27)28)12-15(18)19(29)31-21(33-22(2,3)4)32-20(34)13-6-8-16(24)17(25)11-13/h6-9,11-12,30H,5,10H2,1-4H3,(H3,29,31,32,33,34)
InChIKeyKWSZCEJPFXIKQR-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.10
Rot. Bonds5

About N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide

N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide (PubChem CID 123381405) has the molecular formula C23H26F5N5O and a molecular weight of 483.49 g/mol. Its IUPAC name is N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide
PubChem CID123381405
Molecular FormulaC23H26F5N5O
Molecular Weight483.49 g/mol
Exact Mass483.21
IUPAC NameN-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide
SMILESCCCNc1ccc(C(F)(F)F)cc1C(N)=N/C(=N/C(C)(C)C)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C23H26F5N5O/c1-5-10-30-18-9-7-14(23(26,27)28)12-15(18)19(29)31-21(33-22(2,3)4)32-20(34)13-6-8-16(24)17(25)11-13/h6-9,11-12,30H,5,10H2,1-4H3,(H3,29,31,32,33,34)
InChIKeyKWSZCEJPFXIKQR-UHFFFAOYSA-N
XLogP5.10
TPSA91.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide (CID 123381405) is N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide is CCCNc1ccc(C(F)(F)F)cc1C(N)=N/C(=N/C(C)(C)C)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is KWSZCEJPFXIKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N5O/c1-5-10-30-18-9-7-14(23(26,27)28)12-15(18)19(29)31-21(33-22(2,3)4)32-20(34)13-6-8-16(24)17(25)11-13/h6-9,11-12,30H,5,10H2,1-4H3,(H3,29,31,32,33,34).
What are the key properties of N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide?
N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 483.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[amino-[2-(propylamino)-5-(trifluoromethyl)phenyl]methylidene]-N'-tert-butylcarbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 123381405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).