(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine

C21H25F4N3O2S2 — CID 57418442

IUPAC(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C2CCNCC2)s1
InChIInChI=1S/C21H25F4N3O2S2/c1-14-13-27(18-3-2-16(22)12-17(18)21(23,24)25)10-11-28(14)32(29,30)20-5-4-19(31-20)15-6-8-26-9-7-15/h2-5,12,14-15,26H,6-11,13H2,1H3/t14-/m1/s1
InChIKeyGBMQPBSGMBQWNG-CQSZACIVSA-N
MW491.58 g/mol
LogP4.27
Rot. Bonds4

About (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine (PubChem CID 57418442) has the molecular formula C21H25F4N3O2S2 and a molecular weight of 491.58 g/mol. Its IUPAC name is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine
PubChem CID57418442
Molecular FormulaC21H25F4N3O2S2
Molecular Weight491.58 g/mol
Exact Mass491.13
IUPAC Name(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C2CCNCC2)s1
InChIInChI=1S/C21H25F4N3O2S2/c1-14-13-27(18-3-2-16(22)12-17(18)21(23,24)25)10-11-28(14)32(29,30)20-5-4-19(31-20)15-6-8-26-9-7-15/h2-5,12,14-15,26H,6-11,13H2,1H3/t14-/m1/s1
InChIKeyGBMQPBSGMBQWNG-CQSZACIVSA-N
XLogP4.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine?
The IUPAC name of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine (CID 57418442) is (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine.
What is the SMILES notation for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine?
The canonical SMILES for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C2CCNCC2)s1.
What is the InChIKey of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine?
The InChIKey is GBMQPBSGMBQWNG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25F4N3O2S2/c1-14-13-27(18-3-2-16(22)12-17(18)21(23,24)25)10-11-28(14)32(29,30)20-5-4-19(31-20)15-6-8-26-9-7-15/h2-5,12,14-15,26H,6-11,13H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine?
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine has a molecular weight of 491.58 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(5-piperidin-4-ylthiophen-2-yl)sulfonylpiperazine is sourced from PubChem (CID 57418442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).