(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C21H24F3N3O3S — CID 24859725

IUPAC(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24F3N3O3S/c1-14-13-26(7-8-27(14)31(29,30)17-5-3-2-4-6-17)21(28)11-16(25)9-15-10-19(23)20(24)12-18(15)22/h2-6,10,12,14,16H,7-9,11,13,25H2,1H3/t14-,16+/m0/s1
InChIKeyGQQAGYRMCPPACV-GOEBONIOSA-N
MW455.50 g/mol
LogP2.29
Rot. Bonds6

About (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 24859725) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID24859725
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24F3N3O3S/c1-14-13-26(7-8-27(14)31(29,30)17-5-3-2-4-6-17)21(28)11-16(25)9-15-10-19(23)20(24)12-18(15)22/h2-6,10,12,14,16H,7-9,11,13,25H2,1H3/t14-,16+/m0/s1
InChIKeyGQQAGYRMCPPACV-GOEBONIOSA-N
XLogP2.29
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482670
5-[(2R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 24859861
4-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid;hydrochloride
CID 44571897
(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
1-[(3aS,6aS)-5-benzoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 89482740
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-3-yl]ethanesulfonamide
CID 91544696
N-[1-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]propane-2-sulfonamide
CID 91289973
(3R)-3-amino-1-[(4S)-4-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 70689716
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide
CID 141256212
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 24859725) is (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is C[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is GQQAGYRMCPPACV-GOEBONIOSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-14-13-26(7-8-27(14)31(29,30)17-5-3-2-4-6-17)21(28)11-16(25)9-15-10-19(23)20(24)12-18(15)22/h2-6,10,12,14,16H,7-9,11,13,25H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 455.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 24859725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).