[6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C21H25F3N4O3S — CID 59161353

IUPAC[6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCCNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]2C)c(C)n1
InChIInChI=1S/C21H25F3N4O3S/c1-4-25-19-10-9-18(15(3)26-19)20(29)28-12-11-27(13-14(28)2)32(30,31)17-7-5-16(6-8-17)21(22,23)24/h5-10,14H,4,11-13H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyUIJVNXYJASPTLN-AWEZNQCLSA-N
MW470.52 g/mol
LogP3.38
Rot. Bonds5

About [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

[6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 59161353) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID59161353
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name[6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCCNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]2C)c(C)n1
InChIInChI=1S/C21H25F3N4O3S/c1-4-25-19-10-9-18(15(3)26-19)20(29)28-12-11-27(13-14(28)2)32(30,31)17-7-5-16(6-8-17)21(22,23)24/h5-10,14H,4,11-13H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyUIJVNXYJASPTLN-AWEZNQCLSA-N
XLogP3.38
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 59161353) is [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is CCNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]2C)c(C)n1.
What is the InChIKey of [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is UIJVNXYJASPTLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-4-25-19-10-9-18(15(3)26-19)20(29)28-12-11-27(13-14(28)2)32(30,31)17-7-5-16(6-8-17)21(22,23)24/h5-10,14H,4,11-13H2,1-3H3,(H,25,26)/t14-/m0/s1.
What are the key properties of [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
[6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 470.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylamino)-2-methyl-3-pyridinyl]-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 59161353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).