N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide

C28H31F3N2O4 — CID 159308294

IUPACN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H31F3N2O4/c1-27(24(35)19-34,26(37)32-2)33(3)25(36)23-16-14-22(15-17-23)13-12-21-10-8-20(9-11-21)7-5-4-6-18-28(29,30)31/h8-11,14-17,34H,4-7,18-19H2,1-3H3,(H,32,37)/t27-/m1/s1
InChIKeyLCEWXPQSUPPNPQ-HHHXNRCGSA-N
MW516.56 g/mol
LogP3.89
Rot. Bonds10

About N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide

N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide (PubChem CID 159308294) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide
PubChem CID159308294
Molecular FormulaC28H31F3N2O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC NameN-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide
SMILESCNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H31F3N2O4/c1-27(24(35)19-34,26(37)32-2)33(3)25(36)23-16-14-22(15-17-23)13-12-21-10-8-20(9-11-21)7-5-4-6-18-28(29,30)31/h8-11,14-17,34H,4-7,18-19H2,1-3H3,(H,32,37)/t27-/m1/s1
InChIKeyLCEWXPQSUPPNPQ-HHHXNRCGSA-N
XLogP3.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide (CID 159308294) is N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide is CNC(=O)[C@@](C)(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide?
The InChIKey is LCEWXPQSUPPNPQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-27(24(35)19-34,26(37)32-2)33(3)25(36)23-16-14-22(15-17-23)13-12-21-10-8-20(9-11-21)7-5-4-6-18-28(29,30)31/h8-11,14-17,34H,4-7,18-19H2,1-3H3,(H,32,37)/t27-/m1/s1.
What are the key properties of N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide?
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide has a molecular weight of 516.56 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 159308294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).