4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

C18H27ClF3N3O — CID 120811336

IUPAC4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H26F3N3O.ClH/c1-17(2,3)14-6-4-13(5-7-14)16(25)23-12-15(18(19,20)21)24-10-8-22-9-11-24;/h4-7,15,22H,8-12H2,1-3H3,(H,23,25);1H
InChIKeyIKBQRKCBJSPEBS-UHFFFAOYSA-N
MW393.88 g/mol
LogP2.97
Rot. Bonds4

About 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 120811336) has the molecular formula C18H27ClF3N3O and a molecular weight of 393.88 g/mol. Its IUPAC name is 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID120811336
Molecular FormulaC18H27ClF3N3O
Molecular Weight393.88 g/mol
Exact Mass393.18
IUPAC Name4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H26F3N3O.ClH/c1-17(2,3)14-6-4-13(5-7-14)16(25)23-12-15(18(19,20)21)24-10-8-22-9-11-24;/h4-7,15,22H,8-12H2,1-3H3,(H,23,25);1H
InChIKeyIKBQRKCBJSPEBS-UHFFFAOYSA-N
XLogP2.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
4-propanoyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812332
4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120810936
4-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813148
4-(difluoromethylsulfanyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812560
6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridine-3-carboxamide
CID 120812673
4-(trifluoromethoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811723
4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813479
4-(propan-2-yloxymethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120810855
1-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811165
2-N-methyl-5-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2,5-dicarboxamide;hydrochloride
CID 120813656
2-(4-acetylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812420

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 120811336) is 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is CC(C)(C)c1ccc(C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1.Cl.
What is the InChIKey of 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is IKBQRKCBJSPEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.ClH/c1-17(2,3)14-6-4-13(5-7-14)16(25)23-12-15(18(19,20)21)24-10-8-22-9-11-24;/h4-7,15,22H,8-12H2,1-3H3,(H,23,25);1H.
What are the key properties of 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 393.88 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 120811336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).