1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C16H30F3N3O2 — CID 86831252

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCC1CC(C)CN(C(C)(C)CNC(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C16H30F3N3O2/c1-12-7-13(2)9-22(8-12)15(3,4)10-21-14(23)20-5-6-24-11-16(17,18)19/h12-13H,5-11H2,1-4H3,(H2,20,21,23)
InChIKeyRHTCEXYEFSMRMD-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.62
Rot. Bonds7

About 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 86831252) has the molecular formula C16H30F3N3O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID86831252
Molecular FormulaC16H30F3N3O2
Molecular Weight353.43 g/mol
Exact Mass353.23
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCC1CC(C)CN(C(C)(C)CNC(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C16H30F3N3O2/c1-12-7-13(2)9-22(8-12)15(3,4)10-21-14(23)20-5-6-24-11-16(17,18)19/h12-13H,5-11H2,1-4H3,(H2,20,21,23)
InChIKeyRHTCEXYEFSMRMD-UHFFFAOYSA-N
XLogP2.62
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylpentyl)morpholine-4-carboxamide
CID 52577078
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-2,3-dimethylpiperidine-1-carboxamide
CID 75512356
(3S)-3-(2-methylpropyl)-N-[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]morpholine-4-carboxamide
CID 132325887
N-(2,2,4,4-tetrafluoro-3-methylpentan-3-yl)morpholine-4-carboxamide
CID 71046466
(3S)-N-[(2S)-3-morpholin-4-ylbutan-2-yl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 156315687
(3R)-N-[(2R)-3-methylbutan-2-yl]-3-(trifluoromethyl)morpholine-4-carboxamide
CID 167135162
(3S)-N-[(2R)-3-methylbutan-2-yl]-3-(trifluoromethyl)morpholine-4-carboxamide
CID 167135206
N-(2-methoxyethylcarbamoyl)-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 46801617
1-(2-Methyl-2-morpholin-4-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134368
1-(2-Methyl-2-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55597364
1-(3-Methyl-2-morpholin-4-ylbutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55745083
1-(2-Methyl-2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 60463089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 86831252) is 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is CC1CC(C)CN(C(C)(C)CNC(=O)NCCOCC(F)(F)F)C1.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is RHTCEXYEFSMRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N3O2/c1-12-7-13(2)9-22(8-12)15(3,4)10-21-14(23)20-5-6-24-11-16(17,18)19/h12-13H,5-11H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 353.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 86831252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).