(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one

C18H25F3N3O3S+ — CID 8512627

IUPAC(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCCC1)[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-14(17(25)23-7-2-3-8-23)22-9-11-24(12-10-22)28(26,27)16-6-4-5-15(13-16)18(19,20)21/h4-6,13-14H,2-3,7-12H2,1H3/p+1/t14-/m1/s1
InChIKeyMNLHNKRJHQKEHE-CQSZACIVSA-O
MW420.48 g/mol
LogP0.61
Rot. Bonds4

About (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one

(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one (PubChem CID 8512627) has the molecular formula C18H25F3N3O3S+ and a molecular weight of 420.48 g/mol. Its IUPAC name is (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
PubChem CID8512627
Molecular FormulaC18H25F3N3O3S+
Molecular Weight420.48 g/mol
Exact Mass420.16
IUPAC Name(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCCC1)[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-14(17(25)23-7-2-3-8-23)22-9-11-24(12-10-22)28(26,27)16-6-4-5-15(13-16)18(19,20)21/h4-6,13-14H,2-3,7-12H2,1H3/p+1/t14-/m1/s1
InChIKeyMNLHNKRJHQKEHE-CQSZACIVSA-O
XLogP0.61
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
(2R)-2-amino-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265690
(2R)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8517140
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 51969222
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
(2R)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8762061
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
CID 9318787
N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 40752351
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522

Frequently Asked Questions

What is the IUPAC name of (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The IUPAC name of (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one (CID 8512627) is (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one is C[C@H](C(=O)N1CCCC1)[NH+]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The InChIKey is MNLHNKRJHQKEHE-CQSZACIVSA-O. The full InChI is InChI=1S/C18H24F3N3O3S/c1-14(17(25)23-7-2-3-8-23)22-9-11-24(12-10-22)28(26,27)16-6-4-5-15(13-16)18(19,20)21/h4-6,13-14H,2-3,7-12H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one?
(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one has a molecular weight of 420.48 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 8512627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).