1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea

C20H31F3N4O — CID 112840319

IUPAC1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
SMILESCC(C)(C)NC(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H31F3N4O/c1-19(2,3)25-18(28)24-9-4-5-10-26-11-13-27(14-12-26)17-8-6-7-16(15-17)20(21,22)23/h6-8,15H,4-5,9-14H2,1-3H3,(H2,24,25,28)
InChIKeyKFGUOZFFFPPYKS-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.71
Rot. Bonds6

About 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea

1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea (PubChem CID 112840319) has the molecular formula C20H31F3N4O and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
PubChem CID112840319
Molecular FormulaC20H31F3N4O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
SMILESCC(C)(C)NC(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H31F3N4O/c1-19(2,3)25-18(28)24-9-4-5-10-26-11-13-27(14-12-26)17-8-6-7-16(15-17)20(21,22)23/h6-8,15H,4-5,9-14H2,1-3H3,(H2,24,25,28)
InChIKeyKFGUOZFFFPPYKS-UHFFFAOYSA-N
XLogP3.71
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.71
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-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 2088202
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
CID 55683557
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
1-(5-methyl-1,3-thiazol-2-yl)-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 112824707
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112834738
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide
CID 112841508
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 47055405
3-(3-methylphenyl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]propanamide
CID 71942240

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea (CID 112840319) is 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea is CC(C)(C)NC(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The InChIKey is KFGUOZFFFPPYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O/c1-19(2,3)25-18(28)24-9-4-5-10-26-11-13-27(14-12-26)17-8-6-7-16(15-17)20(21,22)23/h6-8,15H,4-5,9-14H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea has a molecular weight of 400.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea is sourced from PubChem (CID 112840319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).