2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide

C26H24ClF5N4 — CID 142125496

IUPAC2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(N/C(=N/Cc1cc(C(F)(F)F)ccc1Cl)c1ccccc1N)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C26H24ClF5N4/c1-3-10-34-24-20(12-18(28)13-22(24)29)15(2)36-25(19-6-4-5-7-23(19)33)35-14-16-11-17(26(30,31)32)8-9-21(16)27/h4-9,11-13,34H,2-3,10,14,33H2,1H3,(H,35,36)
InChIKeyJQJXHQWAYDQIOH-UHFFFAOYSA-N
MW522.95 g/mol
LogP7.25
Rot. Bonds8

About 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide

2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide (PubChem CID 142125496) has the molecular formula C26H24ClF5N4 and a molecular weight of 522.95 g/mol. Its IUPAC name is 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
PubChem CID142125496
Molecular FormulaC26H24ClF5N4
Molecular Weight522.95 g/mol
Exact Mass522.16
IUPAC Name2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide
SMILESC=C(N/C(=N/Cc1cc(C(F)(F)F)ccc1Cl)c1ccccc1N)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C26H24ClF5N4/c1-3-10-34-24-20(12-18(28)13-22(24)29)15(2)36-25(19-6-4-5-7-23(19)33)35-14-16-11-17(26(30,31)32)8-9-21(16)27/h4-9,11-13,34H,2-3,10,14,33H2,1H3,(H,35,36)
InChIKeyJQJXHQWAYDQIOH-UHFFFAOYSA-N
XLogP7.25
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.95
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The IUPAC name of 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide (CID 142125496) is 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide is C=C(N/C(=N/Cc1cc(C(F)(F)F)ccc1Cl)c1ccccc1N)c1cc(F)cc(F)c1NCCC.
What is the InChIKey of 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
The InChIKey is JQJXHQWAYDQIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF5N4/c1-3-10-34-24-20(12-18(28)13-22(24)29)15(2)36-25(19-6-4-5-7-23(19)33)35-14-16-11-17(26(30,31)32)8-9-21(16)27/h4-9,11-13,34H,2-3,10,14,33H2,1H3,(H,35,36).
What are the key properties of 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide?
2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide has a molecular weight of 522.95 g/mol, XLogP of 7.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]benzenecarboximidamide is sourced from PubChem (CID 142125496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).