2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide

C27H30F4N4O2 — CID 158733354

IUPAC2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide
SMILESC#CC(C)(C)NC(=O)c1cc(F)c(F)cc1N.C#CC(C)(C)NC(=O)c1cc(F)c(F)cc1NC(C)C
InChIInChI=1S/C15H18F2N2O.C12H12F2N2O/c1-6-15(4,5)19-14(20)10-7-11(16)12(17)8-13(10)18-9(2)3;1-4-12(2,3)16-11(17)7-5-8(13)9(14)6-10(7)15/h1,7-9,18H,2-5H3,(H,19,20);1,5-6H,15H2,2-3H3,(H,16,17)
InChIKeyILJGNSQJBAVOPL-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.62
Rot. Bonds6

About 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide

2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide (PubChem CID 158733354) has the molecular formula C27H30F4N4O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide.

Molecular Properties

Compound Name2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide
PubChem CID158733354
Molecular FormulaC27H30F4N4O2
Molecular Weight518.56 g/mol
Exact Mass518.23
IUPAC Name2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide
SMILESC#CC(C)(C)NC(=O)c1cc(F)c(F)cc1N.C#CC(C)(C)NC(=O)c1cc(F)c(F)cc1NC(C)C
InChIInChI=1S/C15H18F2N2O.C12H12F2N2O/c1-6-15(4,5)19-14(20)10-7-11(16)12(17)8-13(10)18-9(2)3;1-4-12(2,3)16-11(17)7-5-8(13)9(14)6-10(7)15/h1,7-9,18H,2-5H3,(H,19,20);1,5-6H,15H2,2-3H3,(H,16,17)
InChIKeyILJGNSQJBAVOPL-UHFFFAOYSA-N
XLogP4.62
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
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2-amino-4,5-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide?
The IUPAC name of 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide (CID 158733354) is 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide.
What is the SMILES notation for 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide?
The canonical SMILES for 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide is C#CC(C)(C)NC(=O)c1cc(F)c(F)cc1N.C#CC(C)(C)NC(=O)c1cc(F)c(F)cc1NC(C)C.
What is the InChIKey of 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide?
The InChIKey is ILJGNSQJBAVOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O.C12H12F2N2O/c1-6-15(4,5)19-14(20)10-7-11(16)12(17)8-13(10)18-9(2)3;1-4-12(2,3)16-11(17)7-5-8(13)9(14)6-10(7)15/h1,7-9,18H,2-5H3,(H,19,20);1,5-6H,15H2,2-3H3,(H,16,17).
What are the key properties of 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide?
2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide has a molecular weight of 518.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-difluoro-N-(2-methylbut-3-yn-2-yl)benzamide;4,5-difluoro-N-(2-methylbut-3-yn-2-yl)-2-(propan-2-ylamino)benzamide is sourced from PubChem (CID 158733354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).