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

C18H26Cl2F4N4O — CID 120812266

IUPAC3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C18H24F4N4O.2ClH/c19-14-11-13(3-4-15(14)25-7-1-2-8-25)17(27)24-12-16(18(20,21)22)26-9-5-23-6-10-26;;/h3-4,11,16,23H,1-2,5-10,12H2,(H,24,27);2*1H
InChIKeyAENYTYRNHSDHEI-UHFFFAOYSA-N
MW461.33 g/mol
LogP2.84
Rot. Bonds5

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

3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride (PubChem CID 120812266) has the molecular formula C18H26Cl2F4N4O and a molecular weight of 461.33 g/mol. Its IUPAC name is 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
PubChem CID120812266
Molecular FormulaC18H26Cl2F4N4O
Molecular Weight461.33 g/mol
Exact Mass460.14
IUPAC Name3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C18H24F4N4O.2ClH/c19-14-11-13(3-4-15(14)25-7-1-2-8-25)17(27)24-12-16(18(20,21)22)26-9-5-23-6-10-26;;/h3-4,11,16,23H,1-2,5-10,12H2,(H,24,27);2*1H
InChIKeyAENYTYRNHSDHEI-UHFFFAOYSA-N
XLogP2.84
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-sulfamoyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812787
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
4-acetyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120812517
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-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813148
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
3-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzene-1,3-dicarboxamide
CID 120810745
4-(trifluoromethoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120811723
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811198
5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813796

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride?
The IUPAC name of 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride (CID 120812266) is 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride.
What is the SMILES notation for 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride?
The canonical SMILES for 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride is Cl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride?
The InChIKey is AENYTYRNHSDHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N4O.2ClH/c19-14-11-13(3-4-15(14)25-7-1-2-8-25)17(27)24-12-16(18(20,21)22)26-9-5-23-6-10-26;;/h3-4,11,16,23H,1-2,5-10,12H2,(H,24,27);2*1H.
What are the key properties of 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride?
3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride has a molecular weight of 461.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pyrrolidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride is sourced from PubChem (CID 120812266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).