N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride

C21H25ClF3N3O3S — CID 67999107

IUPACN-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride
SMILESCC(C(=O)c1ccc(NS(C)(=O)=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C21H24F3N3O3S.ClH/c1-15(20(28)16-6-8-18(9-7-16)25-31(2,29)30)26-10-12-27(13-11-26)19-5-3-4-17(14-19)21(22,23)24;/h3-9,14-15,25H,10-13H2,1-2H3;1H
InChIKeyLDYUYOPQWPYLHG-UHFFFAOYSA-N
MW491.96 g/mol
LogP3.89
Rot. Bonds6

About N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride

N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 67999107) has the molecular formula C21H25ClF3N3O3S and a molecular weight of 491.96 g/mol. Its IUPAC name is N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID67999107
Molecular FormulaC21H25ClF3N3O3S
Molecular Weight491.96 g/mol
Exact Mass491.13
IUPAC NameN-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride
SMILESCC(C(=O)c1ccc(NS(C)(=O)=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C21H24F3N3O3S.ClH/c1-15(20(28)16-6-8-18(9-7-16)25-31(2,29)30)26-10-12-27(13-11-26)19-5-3-4-17(14-19)21(22,23)24;/h3-9,14-15,25H,10-13H2,1-2H3;1H
InChIKeyLDYUYOPQWPYLHG-UHFFFAOYSA-N
XLogP3.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906
N-[3-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46772565
3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053999
(2R)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459892
N-(2,4-difluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 50875751
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18171113
(2R)-1-carbazol-9-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 26183274
N-(cyclopropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18124258
(2R)-N-(2-acetylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459927
N-(4-chloro-2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55430380

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride (CID 67999107) is N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride is CC(C(=O)c1ccc(NS(C)(=O)=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is LDYUYOPQWPYLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S.ClH/c1-15(20(28)16-6-8-18(9-7-16)25-31(2,29)30)26-10-12-27(13-11-26)19-5-3-4-17(14-19)21(22,23)24;/h3-9,14-15,25H,10-13H2,1-2H3;1H.
What are the key properties of N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride?
N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 491.96 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 67999107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).