(2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine

C21H25F4N3O2S — CID 44564974

IUPAC(2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H25F4N3O2S/c1-16-15-27(12-9-17-7-10-26-11-8-17)13-14-28(16)31(29,30)19-5-3-18(4-6-19)20(2,22)21(23,24)25/h3-8,10-11,16H,9,12-15H2,1-2H3/t16-,20?/m1/s1
InChIKeyMMYLQVAQWGZWTJ-QRIPLOBPSA-N
MW459.51 g/mol
LogP3.77
Rot. Bonds6

About (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine

(2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine (PubChem CID 44564974) has the molecular formula C21H25F4N3O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name(2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine
PubChem CID44564974
Molecular FormulaC21H25F4N3O2S
Molecular Weight459.51 g/mol
Exact Mass459.16
IUPAC Name(2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H25F4N3O2S/c1-16-15-27(12-9-17-7-10-26-11-8-17)13-14-28(16)31(29,30)19-5-3-18(4-6-19)20(2,22)21(23,24)25/h3-8,10-11,16H,9,12-15H2,1-2H3/t16-,20?/m1/s1
InChIKeyMMYLQVAQWGZWTJ-QRIPLOBPSA-N
XLogP3.77
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine?
The IUPAC name of (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine (CID 44564974) is (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine.
What is the SMILES notation for (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine?
The canonical SMILES for (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine is C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine?
The InChIKey is MMYLQVAQWGZWTJ-QRIPLOBPSA-N. The full InChI is InChI=1S/C21H25F4N3O2S/c1-16-15-27(12-9-17-7-10-26-11-8-17)13-14-28(16)31(29,30)19-5-3-18(4-6-19)20(2,22)21(23,24)25/h3-8,10-11,16H,9,12-15H2,1-2H3/t16-,20?/m1/s1.
What are the key properties of (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine?
(2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine has a molecular weight of 459.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-(2-pyridin-4-ylethyl)-1-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 44564974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).