[3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea

C16H21F3N4O4 — CID 5003323

IUPAC[3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea
SMILESCCC(C)C(NC(N)=O)C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N4O4/c1-3-9(2)13(21-15(20)26)14(25)23-22-12(24)8-27-11-6-4-5-10(7-11)16(17,18)19/h4-7,9,13H,3,8H2,1-2H3,(H,22,24)(H,23,25)(H3,20,21,26)
InChIKeyCQEPDEMGYDUOJD-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.31
Rot. Bonds7

About [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea

[3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea (PubChem CID 5003323) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea.

Molecular Properties

Compound Name[3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea
PubChem CID5003323
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name[3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea
SMILESCCC(C)C(NC(N)=O)C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N4O4/c1-3-9(2)13(21-15(20)26)14(25)23-22-12(24)8-27-11-6-4-5-10(7-11)16(17,18)19/h4-7,9,13H,3,8H2,1-2H3,(H,22,24)(H,23,25)(H3,20,21,26)
InChIKeyCQEPDEMGYDUOJD-UHFFFAOYSA-N
XLogP1.31
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea
CID 2126641
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627
[1-[2-[2-(3-bromophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 4019762
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119361630
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
2-(4-iodophenoxy)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]acetohydrazide
CID 4844211
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylpentanamide
CID 78773270
N-(2-amino-2-ethylbutyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119640750
2-amino-3-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119736730
[3-methyl-1-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-1-oxobutan-2-yl]urea
CID 167987690
N-[(2R)-4-methyl-4-phenylpentan-2-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758350
N-[1-(2-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 112778632

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea?
The IUPAC name of [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea (CID 5003323) is [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea.
What is the SMILES notation for [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea?
The canonical SMILES for [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea is CCC(C)C(NC(N)=O)C(=O)NNC(=O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea?
The InChIKey is CQEPDEMGYDUOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O4/c1-3-9(2)13(21-15(20)26)14(25)23-22-12(24)8-27-11-6-4-5-10(7-11)16(17,18)19/h4-7,9,13H,3,8H2,1-2H3,(H,22,24)(H,23,25)(H3,20,21,26).
What are the key properties of [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea?
[3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea has a molecular weight of 390.36 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea is sourced from PubChem (CID 5003323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).