3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride

C13H22Cl2F3N5O — CID 120811822

IUPAC3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCn1ccnc1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H20F3N5O.2ClH/c14-13(15,16)11(21-7-3-17-4-8-21)9-19-12(22)1-5-20-6-2-18-10-20;;/h2,6,10-11,17H,1,3-5,7-9H2,(H,19,22);2*1H
InChIKeyPXJQKSOYLWNLCS-UHFFFAOYSA-N
MW392.25 g/mol
LogP1.07
Rot. Bonds6

About 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride

3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride (PubChem CID 120811822) has the molecular formula C13H22Cl2F3N5O and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride
PubChem CID120811822
Molecular FormulaC13H22Cl2F3N5O
Molecular Weight392.25 g/mol
Exact Mass391.12
IUPAC Name3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCn1ccnc1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H20F3N5O.2ClH/c14-13(15,16)11(21-7-3-17-4-8-21)9-19-12(22)1-5-20-6-2-18-10-20;;/h2,6,10-11,17H,1,3-5,7-9H2,(H,19,22);2*1H
InChIKeyPXJQKSOYLWNLCS-UHFFFAOYSA-N
XLogP1.07
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-pyrazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120810613
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810872
3-(3,4-dichlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120810770
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812358
3-(4-fluorophenyl)sulfanyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120811686
2-methylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120812954
3-(2-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813332
6-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 120811031
2-cyclopentyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120813092
2-propylsulfonyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810714
N-(2-aminopropyl)-3-imidazol-1-ylpropanamide
CID 63733352
3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120810710

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride?
The IUPAC name of 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride (CID 120811822) is 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride.
What is the SMILES notation for 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride?
The canonical SMILES for 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride is Cl.Cl.O=C(CCn1ccnc1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride?
The InChIKey is PXJQKSOYLWNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O.2ClH/c14-13(15,16)11(21-7-3-17-4-8-21)9-19-12(22)1-5-20-6-2-18-10-20;;/h2,6,10-11,17H,1,3-5,7-9H2,(H,19,22);2*1H.
What are the key properties of 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride?
3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride has a molecular weight of 392.25 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;dihydrochloride is sourced from PubChem (CID 120811822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).