(6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C20H23F3N4O3S — CID 91446876

IUPAC(6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]2C)cnc(N)c1C
InChIInChI=1S/C20H23F3N4O3S/c1-12-11-26(31(29,30)16-6-4-15(5-7-16)20(21,22)23)8-9-27(12)19(28)17-10-25-18(24)14(3)13(17)2/h4-7,10,12H,8-9,11H2,1-3H3,(H2,24,25)/t12-/m0/s1
InChIKeyNEBMBVKWLMZJOJ-LBPRGKRZSA-N
MW456.49 g/mol
LogP2.83
Rot. Bonds3

About (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 91446876) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID91446876
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name(6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]2C)cnc(N)c1C
InChIInChI=1S/C20H23F3N4O3S/c1-12-11-26(31(29,30)16-6-4-15(5-7-16)20(21,22)23)8-9-27(12)19(28)17-10-25-18(24)14(3)13(17)2/h4-7,10,12H,8-9,11H2,1-3H3,(H2,24,25)/t12-/m0/s1
InChIKeyNEBMBVKWLMZJOJ-LBPRGKRZSA-N
XLogP2.83
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161381
[(2R)-2-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 59161395
tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate
CID 170459178
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315
(2-methyl-3-pyridinyl)-[(3S)-3-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161359
3-[(2S)-2-methyl-4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 59152093
(3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 59152114
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
(3-methyl-2-pyridinyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 44611961
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 63872528
[(2R)-1-[(2R)-1-chloro-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 89074571

Frequently Asked Questions

What is the IUPAC name of (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 91446876) is (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]2C)cnc(N)c1C.
What is the InChIKey of (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is NEBMBVKWLMZJOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-12-11-26(31(29,30)16-6-4-15(5-7-16)20(21,22)23)8-9-27(12)19(28)17-10-25-18(24)14(3)13(17)2/h4-7,10,12H,8-9,11H2,1-3H3,(H2,24,25)/t12-/m0/s1.
What are the key properties of (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 456.49 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 91446876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).