tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate

C23H35F3N4O3 — CID 55683557

IUPACtert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H35F3N4O3/c1-22(2,3)33-21(32)28-10-5-9-20(31)27-11-6-12-29-13-15-30(16-14-29)19-8-4-7-18(17-19)23(24,25)26/h4,7-8,17H,5-6,9-16H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyJYWPIWQKWULOBD-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.64
Rot. Bonds9

About tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate

tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate (PubChem CID 55683557) has the molecular formula C23H35F3N4O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
PubChem CID55683557
Molecular FormulaC23H35F3N4O3
Molecular Weight472.55 g/mol
Exact Mass472.27
IUPAC Nametert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H35F3N4O3/c1-22(2,3)33-21(32)28-10-5-9-20(31)27-11-6-12-29-13-15-30(16-14-29)19-8-4-7-18(17-19)23(24,25)26/h4,7-8,17H,5-6,9-16H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyJYWPIWQKWULOBD-UHFFFAOYSA-N
XLogP3.64
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenyl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]propanamide
CID 71942240
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide
CID 162564531
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 47055405
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]acetamide
CID 60502123
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate (CID 55683557) is tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate?
The InChIKey is JYWPIWQKWULOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N4O3/c1-22(2,3)33-21(32)28-10-5-9-20(31)27-11-6-12-29-13-15-30(16-14-29)19-8-4-7-18(17-19)23(24,25)26/h4,7-8,17H,5-6,9-16H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate?
tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate has a molecular weight of 472.55 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate is sourced from PubChem (CID 55683557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).