sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide

C32H42F6IN2NaO4 — CID 160880444

IUPACsodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide
SMILESCC(C)C(=O)C(C)(C)C(=O)N(C)c1ccc(C(F)(F)F)cc1.CC(C)C(=O)C(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1.CI.[H-].[Na+]
InChIInChI=1S/C16H20F3NO2.C15H18F3NO2.CH3I.Na.H/c1-10(2)13(21)15(3,4)14(22)20(5)12-8-6-11(7-9-12)16(17,18)19;1-9(2)12(20)14(3,4)13(21)19-11-7-5-10(6-8-11)15(16,17)18;1-2;;/h6-10H,1-5H3;5-9H,1-4H3,(H,19,21);1H3;;/q;;;+1;-1
InChIKeyFUKKSTPTQOMLBA-UHFFFAOYSA-N
MW782.58 g/mol
LogP5.98
Rot. Bonds8

About sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide

sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 160880444) has the molecular formula C32H42F6IN2NaO4 and a molecular weight of 782.58 g/mol. Its IUPAC name is sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

Compound Namesodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide
PubChem CID160880444
Molecular FormulaC32H42F6IN2NaO4
Molecular Weight782.58 g/mol
Exact Mass782.20
IUPAC Namesodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide
SMILESCC(C)C(=O)C(C)(C)C(=O)N(C)c1ccc(C(F)(F)F)cc1.CC(C)C(=O)C(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1.CI.[H-].[Na+]
InChIInChI=1S/C16H20F3NO2.C15H18F3NO2.CH3I.Na.H/c1-10(2)13(21)15(3,4)14(22)20(5)12-8-6-11(7-9-12)16(17,18)19;1-9(2)12(20)14(3,4)13(21)19-11-7-5-10(6-8-11)15(16,17)18;1-2;;/h6-10H,1-5H3;5-9H,1-4H3,(H,19,21);1H3;;/q;;;+1;-1
InChIKeyFUKKSTPTQOMLBA-UHFFFAOYSA-N
XLogP5.98
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 18709951
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516
2-methoxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 18709942
N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967624
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
N-(2-fluorophenyl)-2,2-dimethyl-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108968722
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
N-[4-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-oxoethyl]phenyl]-N,2,2-trimethylpropanamide
CID 118395867
1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967602

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide?
The IUPAC name of sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide (CID 160880444) is sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide.
What is the SMILES notation for sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide?
The canonical SMILES for sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide is CC(C)C(=O)C(C)(C)C(=O)N(C)c1ccc(C(F)(F)F)cc1.CC(C)C(=O)C(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1.CI.[H-].[Na+].
What is the InChIKey of sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide?
The InChIKey is FUKKSTPTQOMLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2.C15H18F3NO2.CH3I.Na.H/c1-10(2)13(21)15(3,4)14(22)20(5)12-8-6-11(7-9-12)16(17,18)19;1-9(2)12(20)14(3,4)13(21)19-11-7-5-10(6-8-11)15(16,17)18;1-2;;/h6-10H,1-5H3;5-9H,1-4H3,(H,19,21);1H3;;/q;;;+1;-1.
What are the key properties of sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide?
sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 782.58 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;iodomethane;N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide;2,2,4-trimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 160880444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).