2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C13H18ClF6N5O — CID 120810872

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1ccc(C(F)(F)F)n1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H17F6N5O.ClH/c14-12(15,16)9-1-4-24(22-9)8-11(25)21-7-10(13(17,18)19)23-5-2-20-3-6-23;/h1,4,10,20H,2-3,5-8H2,(H,21,25);1H
InChIKeyZGKYQGLCMQIKSQ-UHFFFAOYSA-N
MW409.76 g/mol
LogP1.28
Rot. Bonds5

About 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120810872) has the molecular formula C13H18ClF6N5O and a molecular weight of 409.76 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120810872
Molecular FormulaC13H18ClF6N5O
Molecular Weight409.76 g/mol
Exact Mass409.11
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1ccc(C(F)(F)F)n1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H17F6N5O.ClH/c14-12(15,16)9-1-4-24(22-9)8-11(25)21-7-10(13(17,18)19)23-5-2-20-3-6-23;/h1,4,10,20H,2-3,5-8H2,(H,21,25);1H
InChIKeyZGKYQGLCMQIKSQ-UHFFFAOYSA-N
XLogP1.28
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120810872) is 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.O=C(Cn1ccc(C(F)(F)F)n1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is ZGKYQGLCMQIKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6N5O.ClH/c14-12(15,16)9-1-4-24(22-9)8-11(25)21-7-10(13(17,18)19)23-5-2-20-3-6-23;/h1,4,10,20H,2-3,5-8H2,(H,21,25);1H.
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 409.76 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120810872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).