3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

C16H21ClF3N7O2 — CID 120810710

IUPAC3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCc1nc(-c2ncccn2)no1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H20F3N7O2.ClH/c17-16(18,19)11(26-8-6-20-7-9-26)10-23-12(27)2-3-13-24-15(25-28-13)14-21-4-1-5-22-14;/h1,4-5,11,20H,2-3,6-10H2,(H,23,27);1H
InChIKeyNXXRNVJKNUQQMA-UHFFFAOYSA-N
MW435.84 g/mol
LogP0.83
Rot. Bonds7

About 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride

3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120810710) has the molecular formula C16H21ClF3N7O2 and a molecular weight of 435.84 g/mol. Its IUPAC name is 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120810710
Molecular FormulaC16H21ClF3N7O2
Molecular Weight435.84 g/mol
Exact Mass435.14
IUPAC Name3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCc1nc(-c2ncccn2)no1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H20F3N7O2.ClH/c17-16(18,19)11(26-8-6-20-7-9-26)10-23-12(27)2-3-13-24-15(25-28-13)14-21-4-1-5-22-14;/h1,4-5,11,20H,2-3,6-10H2,(H,23,27);1H
InChIKeyNXXRNVJKNUQQMA-UHFFFAOYSA-N
XLogP0.83
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-ethoxyphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813028
3-(3,4-dichlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120810770
2-(1,2-benzoxazol-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120812591
3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride
CID 120811822
2-(2-ethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813460
2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813836
5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 120813048
2-(3-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810976
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120811686
2-(2,6-dimethylphenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813837
2-(5-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812458

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120810710) is 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCc1nc(-c2ncccn2)no1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is NXXRNVJKNUQQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7O2.ClH/c17-16(18,19)11(26-8-6-20-7-9-26)10-23-12(27)2-3-13-24-15(25-28-13)14-21-4-1-5-22-14;/h1,4-5,11,20H,2-3,6-10H2,(H,23,27);1H.
What are the key properties of 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 435.84 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120810710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).