[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea

C19H21F3N4O2S — CID 47017346

IUPAC[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
SMILESNC(=O)NC(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1
InChIInChI=1S/C19H21F3N4O2S/c20-19(21,22)13-3-1-4-14(11-13)25-6-8-26(9-7-25)17(27)12-15(24-18(23)28)16-5-2-10-29-16/h1-5,10-11,15H,6-9,12H2,(H3,23,24,28)
InChIKeyFDPKZBIBPLFVMM-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.22
Rot. Bonds5

About [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea

[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea (PubChem CID 47017346) has the molecular formula C19H21F3N4O2S and a molecular weight of 426.46 g/mol. Its IUPAC name is [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
PubChem CID47017346
Molecular FormulaC19H21F3N4O2S
Molecular Weight426.46 g/mol
Exact Mass426.13
IUPAC Name[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
SMILESNC(=O)NC(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1
InChIInChI=1S/C19H21F3N4O2S/c20-19(21,22)13-3-1-4-14(11-13)25-6-8-26(9-7-25)17(27)12-15(24-18(23)28)16-5-2-10-29-16/h1-5,10-11,15H,6-9,12H2,(H3,23,24,28)
InChIKeyFDPKZBIBPLFVMM-UHFFFAOYSA-N
XLogP3.22
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-oxo-1-thiophen-2-yl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propyl]urea
CID 55497474
N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 41430751
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] thiophene-2-carboxylate
CID 55397091
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
2,2,2-trifluoroethyl N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 78905464
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 24559298
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
[3-(3-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119578761

Frequently Asked Questions

What is the IUPAC name of [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea?
The IUPAC name of [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea (CID 47017346) is [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea.
What is the SMILES notation for [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea?
The canonical SMILES for [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea is NC(=O)NC(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1.
What is the InChIKey of [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea?
The InChIKey is FDPKZBIBPLFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S/c20-19(21,22)13-3-1-4-14(11-13)25-6-8-26(9-7-25)17(27)12-15(24-18(23)28)16-5-2-10-29-16/h1-5,10-11,15H,6-9,12H2,(H3,23,24,28).
What are the key properties of [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea?
[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea has a molecular weight of 426.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea is sourced from PubChem (CID 47017346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).