N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide

C14H16F4N2O3 — CID 110017592

IUPACN'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide
SMILESCC(NC(=O)CC(=O)NCC(F)(F)F)C(O)c1ccc(F)cc1
InChIInChI=1S/C14H16F4N2O3/c1-8(13(23)9-2-4-10(15)5-3-9)20-12(22)6-11(21)19-7-14(16,17)18/h2-5,8,13,23H,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeySKMUOMPWMPDDGO-UHFFFAOYSA-N
MW336.29 g/mol
LogP1.43
Rot. Bonds6

About N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide

N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide (PubChem CID 110017592) has the molecular formula C14H16F4N2O3 and a molecular weight of 336.29 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide
PubChem CID110017592
Molecular FormulaC14H16F4N2O3
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC NameN'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide
SMILESCC(NC(=O)CC(=O)NCC(F)(F)F)C(O)c1ccc(F)cc1
InChIInChI=1S/C14H16F4N2O3/c1-8(13(23)9-2-4-10(15)5-3-9)20-12(22)6-11(21)19-7-14(16,17)18/h2-5,8,13,23H,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeySKMUOMPWMPDDGO-UHFFFAOYSA-N
XLogP1.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000365
2-tert-butylsulfanyl-N-[(1S,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 97237202
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-phenoxyacetamide
CID 97069041
N-[1-(4-fluorophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914722
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 97237255
2-cyclohexyloxy-N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 97237223
3-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]butanoic acid
CID 120522738
(2R)-2-butoxy-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]propanamide
CID 97237186
N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-(4-methylphenyl)-2-oxoacetamide
CID 111115069
N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2,5-dimethylbenzamide
CID 75385860
1-(2,6-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116785
1-(4-acetylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111115072

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide?
The IUPAC name of N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide (CID 110017592) is N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide is CC(NC(=O)CC(=O)NCC(F)(F)F)C(O)c1ccc(F)cc1.
What is the InChIKey of N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide?
The InChIKey is SKMUOMPWMPDDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O3/c1-8(13(23)9-2-4-10(15)5-3-9)20-12(22)6-11(21)19-7-14(16,17)18/h2-5,8,13,23H,6-7H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide?
N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide has a molecular weight of 336.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-N-(2,2,2-trifluoroethyl)propanediamide is sourced from PubChem (CID 110017592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).