3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride

C16H21Cl2F3N6O — CID 120813520

IUPAC3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cccc(-n2cncn2)c1
InChIInChI=1S/C16H19F3N6O.2ClH/c17-16(18,19)14(24-6-4-20-5-7-24)9-22-15(26)12-2-1-3-13(8-12)25-11-21-10-23-25;;/h1-3,8,10-11,14,20H,4-7,9H2,(H,22,26);2*1H
InChIKeyJWJMMBJUAUMDNB-UHFFFAOYSA-N
MW441.29 g/mol
LogP1.68
Rot. Bonds5

About 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride

3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride (PubChem CID 120813520) has the molecular formula C16H21Cl2F3N6O and a molecular weight of 441.29 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
PubChem CID120813520
Molecular FormulaC16H21Cl2F3N6O
Molecular Weight441.29 g/mol
Exact Mass440.11
IUPAC Name3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cccc(-n2cncn2)c1
InChIInChI=1S/C16H19F3N6O.2ClH/c17-16(18,19)14(24-6-4-20-5-7-24)9-22-15(26)12-2-1-3-13(8-12)25-11-21-10-23-25;;/h1-3,8,10-11,14,20H,4-7,9H2,(H,22,26);2*1H
InChIKeyJWJMMBJUAUMDNB-UHFFFAOYSA-N
XLogP1.68
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzene-1,3-dicarboxamide
CID 120810745
3-phenoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811762
3-(carbamoylamino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813798
3-(methoxymethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120812584
4-hydroxy-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide;hydrochloride
CID 120813824
3-methyl-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-4-carboxamide
CID 120813285
4-pyrazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide
CID 120810575
3-(sulfamoylmethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811151
1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 119418188
3-(2-methylpropoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812115
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
6-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811330

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride (CID 120813520) is 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride is Cl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cccc(-n2cncn2)c1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride?
The InChIKey is JWJMMBJUAUMDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O.2ClH/c17-16(18,19)14(24-6-4-20-5-7-24)9-22-15(26)12-2-1-3-13(8-12)25-11-21-10-23-25;;/h1-3,8,10-11,14,20H,4-7,9H2,(H,22,26);2*1H.
What are the key properties of 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride?
3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride has a molecular weight of 441.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride is sourced from PubChem (CID 120813520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).