1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine

C17H27F3N4O3S — CID 170144116

IUPAC1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C[C@H]2CCOC(C)(C)C2)CC1
InChIInChI=1S/C17H27F3N4O3S/c1-16(2)11-13(4-9-27-16)12-23-5-7-24(8-6-23)28(25,26)15-10-14(17(18,19)20)21-22(15)3/h10,13H,4-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyZYLLMJMBZLYZQP-ZDUSSCGKSA-N
MW424.49 g/mol
LogP1.95
Rot. Bonds4

About 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine

1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine (PubChem CID 170144116) has the molecular formula C17H27F3N4O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine
PubChem CID170144116
Molecular FormulaC17H27F3N4O3S
Molecular Weight424.49 g/mol
Exact Mass424.18
IUPAC Name1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C[C@H]2CCOC(C)(C)C2)CC1
InChIInChI=1S/C17H27F3N4O3S/c1-16(2)11-13(4-9-27-16)12-23-5-7-24(8-6-23)28(25,26)15-10-14(17(18,19)20)21-22(15)3/h10,13H,4-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyZYLLMJMBZLYZQP-ZDUSSCGKSA-N
XLogP1.95
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine?
The IUPAC name of 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine (CID 170144116) is 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine?
The canonical SMILES for 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C[C@H]2CCOC(C)(C)C2)CC1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine?
The InChIKey is ZYLLMJMBZLYZQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27F3N4O3S/c1-16(2)11-13(4-9-27-16)12-23-5-7-24(8-6-23)28(25,26)15-10-14(17(18,19)20)21-22(15)3/h10,13H,4-9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine?
1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine has a molecular weight of 424.49 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylpiperazine is sourced from PubChem (CID 170144116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).