N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide

C24H21F4N3O2 — CID 90028863

IUPACN-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide
SMILES[H]/N=C(\N)C(c1ccccc1F)C(CNC(=O)c1ccccc1O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H21F4N3O2/c25-19-11-5-2-8-15(19)21(22(29)30)17(14-7-1-4-10-18(14)24(26,27)28)13-31-23(33)16-9-3-6-12-20(16)32/h1-12,17,21,32H,13H2,(H3,29,30)(H,31,33)
InChIKeyXJSRJJRYFNVXNJ-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.78
Rot. Bonds7

About N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide

N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide (PubChem CID 90028863) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide
PubChem CID90028863
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC NameN-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide
SMILES[H]/N=C(\N)C(c1ccccc1F)C(CNC(=O)c1ccccc1O)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H21F4N3O2/c25-19-11-5-2-8-15(19)21(22(29)30)17(14-7-1-4-10-18(14)24(26,27)28)13-31-23(33)16-9-3-6-12-20(16)32/h1-12,17,21,32H,13H2,(H3,29,30)(H,31,33)
InChIKeyXJSRJJRYFNVXNJ-UHFFFAOYSA-N
XLogP4.78
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.78
H-Bond Donors ≤ 54
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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Related Compounds

N-[4-amino-3-(4-chlorophenyl)-4-imino-2-naphthalen-1-ylbutyl]-2-hydroxybenzamide
CID 90028342
N-[(2R)-2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 129410835
2,6-difluoro-N-[(2S)-2-fluoro-2-[2-(trifluoromethyl)phenyl]ethyl]benzamide
CID 125464734
2,4-difluoro-N-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]benzamide
CID 94800676
2-fluoro-N-(2-methylpropyl)-6-(trifluoromethyl)benzamide
CID 83405796
N-(2-amino-2-cyclopropylethyl)-2-(trifluoromethyl)benzamide
CID 63765171
N-(2-iminopropyl)-2-(trifluoromethyl)benzamide
CID 145390070
N-(4-aminobutyl)-2-(trifluoromethyl)benzamide
CID 60894679
N-(2,3-dihydroxypropyl)-2-(trifluoromethyl)benzamide
CID 66175998
N-(3-amino-3-sulfanylidenepropyl)-2-(trifluoromethyl)benzamide
CID 62665548
N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-2-(trifluoromethyl)benzamide
CID 95367178
2-hydroxy-N-(2-methylpropyl)benzamide
CID 22947326

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide?
The IUPAC name of N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide (CID 90028863) is N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide?
The canonical SMILES for N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide is [H]/N=C(\N)C(c1ccccc1F)C(CNC(=O)c1ccccc1O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide?
The InChIKey is XJSRJJRYFNVXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c25-19-11-5-2-8-15(19)21(22(29)30)17(14-7-1-4-10-18(14)24(26,27)28)13-31-23(33)16-9-3-6-12-20(16)32/h1-12,17,21,32H,13H2,(H3,29,30)(H,31,33).
What are the key properties of N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide?
N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide has a molecular weight of 459.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(2-fluorophenyl)-4-imino-2-[2-(trifluoromethyl)phenyl]butyl]-2-hydroxybenzamide is sourced from PubChem (CID 90028863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).