N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide

C16H21F3N2O3 — CID 111490500

IUPACN-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
SMILESCCC(C)C(O)CNC(=O)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-3-10(2)13(22)9-20-14(23)15(24)21-12-6-4-5-11(7-12)8-16(17,18)19/h4-7,10,13,22H,3,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyUPQCKRDQGCZCHP-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.25
Rot. Bonds6

About N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide

N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide (PubChem CID 111490500) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
PubChem CID111490500
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC NameN-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
SMILESCCC(C)C(O)CNC(=O)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-3-10(2)13(22)9-20-14(23)15(24)21-12-6-4-5-11(7-12)8-16(17,18)19/h4-7,10,13,22H,3,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyUPQCKRDQGCZCHP-UHFFFAOYSA-N
XLogP2.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chloro-3-fluorophenyl)-N-(2-hydroxy-3-methylpentyl)oxamide
CID 111121499
1-(2-hydroxy-4-methylpentyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475762
methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate
CID 97048361
(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
N'-(3-ethylphenyl)-N-(2-hydroxy-4-methylpentyl)oxamide
CID 110910480
N'-[(2R)-1-cyanopropan-2-yl]-N'-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99631966
N-(2-hydroxy-3-methylpentyl)-N'-(2-propan-2-ylphenyl)oxamide
CID 111121495
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
N-[(2R,3R)-2-hydroxy-3-methylpentyl]-N'-(1-propylindol-5-yl)oxamide
CID 95773561
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide
CID 119333864
2-(methylamino)-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide;hydrochloride
CID 119801597

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide?
The IUPAC name of N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide (CID 111490500) is N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide.
What is the SMILES notation for N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide?
The canonical SMILES for N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide is CCC(C)C(O)CNC(=O)C(=O)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide?
The InChIKey is UPQCKRDQGCZCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-3-10(2)13(22)9-20-14(23)15(24)21-12-6-4-5-11(7-12)8-16(17,18)19/h4-7,10,13,22H,3,8-9H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide?
N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide has a molecular weight of 346.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methylpentyl)-N'-[3-(2,2,2-trifluoroethyl)phenyl]oxamide is sourced from PubChem (CID 111490500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).