[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea

C19H27F3N4O2 — CID 9474424

IUPAC[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
SMILESNC(=O)NCCCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N4O2/c20-19(21,22)16-6-4-5-15(13-16)14-25-9-11-26(12-10-25)17(27)7-2-1-3-8-24-18(23)28/h4-6,13H,1-3,7-12,14H2,(H3,23,24,28)
InChIKeyWMANSDRQDLFQBV-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.58
Rot. Bonds8

About [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea

[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea (PubChem CID 9474424) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea.

Molecular Properties

Compound Name[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
PubChem CID9474424
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
SMILESNC(=O)NCCCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N4O2/c20-19(21,22)16-6-4-5-15(13-16)14-25-9-11-26(12-10-25)17(27)7-2-1-3-8-24-18(23)28/h4-6,13H,1-3,7-12,14H2,(H3,23,24,28)
InChIKeyWMANSDRQDLFQBV-UHFFFAOYSA-N
XLogP2.58
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.58
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

4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]urea
CID 9162651
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272
5-bromo-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 24644287
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one
CID 90903203
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977

Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea?
The IUPAC name of [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea (CID 9474424) is [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea.
What is the SMILES notation for [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea?
The canonical SMILES for [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea is NC(=O)NCCCCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea?
The InChIKey is WMANSDRQDLFQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c20-19(21,22)16-6-4-5-15(13-16)14-25-9-11-26(12-10-25)17(27)7-2-1-3-8-24-18(23)28/h4-6,13H,1-3,7-12,14H2,(H3,23,24,28).
What are the key properties of [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea?
[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea has a molecular weight of 400.45 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea is sourced from PubChem (CID 9474424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).