(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid

C23H30ClF3N4O6S — CID 68941872

IUPAC(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@@H](N(C)C)C2)c(C)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29ClN4O4S.C2HF3O2/c1-14-11-19(15(2)10-17(14)22)31(29,30)26-9-7-23-21(28)18(26)12-20(27)25-8-5-6-16(13-25)24(3)4;3-2(4,5)1(6)7/h7,9-11,16,18H,5-6,8,12-13H2,1-4H3,(H,23,28);(H,6,7)/t16-,18-;/m1./s1
InChIKeyKPODTKHHUIYTIP-PHJLCXHGSA-N
MW583.03 g/mol
LogP2.49
Rot. Bonds5

About (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid

(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68941872) has the molecular formula C23H30ClF3N4O6S and a molecular weight of 583.03 g/mol. Its IUPAC name is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID68941872
Molecular FormulaC23H30ClF3N4O6S
Molecular Weight583.03 g/mol
Exact Mass582.15
IUPAC Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@@H](N(C)C)C2)c(C)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29ClN4O4S.C2HF3O2/c1-14-11-19(15(2)10-17(14)22)31(29,30)26-9-7-23-21(28)18(26)12-20(27)25-8-5-6-16(13-25)24(3)4;3-2(4,5)1(6)7/h7,9-11,16,18H,5-6,8,12-13H2,1-4H3,(H,23,28);(H,6,7)/t16-,18-;/m1./s1
InChIKeyKPODTKHHUIYTIP-PHJLCXHGSA-N
XLogP2.49
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.03
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid (CID 68941872) is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@@H](N(C)C)C2)c(C)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KPODTKHHUIYTIP-PHJLCXHGSA-N. The full InChI is InChI=1S/C21H29ClN4O4S.C2HF3O2/c1-14-11-19(15(2)10-17(14)22)31(29,30)26-9-7-23-21(28)18(26)12-20(27)25-8-5-6-16(13-25)24(3)4;3-2(4,5)1(6)7/h7,9-11,16,18H,5-6,8,12-13H2,1-4H3,(H,23,28);(H,6,7)/t16-,18-;/m1./s1.
What are the key properties of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid?
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 583.03 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68941872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).