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

C19H20F3N3O4S — CID 59161329

IUPAC(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@@H]1C
InChIInChI=1S/C19H20F3N3O4S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)30(27,28)16-7-5-15(6-8-16)29-19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1
InChIKeyWIJGTCGQCNTPGM-ZDUSSCGKSA-N
MW443.45 g/mol
LogP2.82
Rot. Bonds4

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

(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 59161329) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID59161329
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Name(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@@H]1C
InChIInChI=1S/C19H20F3N3O4S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)30(27,28)16-7-5-15(6-8-16)29-19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1
InChIKeyWIJGTCGQCNTPGM-ZDUSSCGKSA-N
XLogP2.82
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (CID 59161329) is (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@@H]1C.
What is the InChIKey of (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is WIJGTCGQCNTPGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)30(27,28)16-7-5-15(6-8-16)29-19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 443.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 59161329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).