(2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine

C20H25F2N3O2S — CID 44564977

IUPAC(2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C20H25F2N3O2S/c1-16-15-24(12-9-17-7-10-23-11-8-17)13-14-25(16)28(26,27)19-5-3-18(4-6-19)20(2,21)22/h3-8,10-11,16H,9,12-15H2,1-2H3/t16-/m1/s1
InChIKeyZVBJVIARCWYLQU-MRXNPFEDSA-N
MW409.50 g/mol
LogP3.13
Rot. Bonds6

About (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine

(2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine (PubChem CID 44564977) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine.

Molecular Properties

Compound Name(2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
PubChem CID44564977
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name(2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine
SMILESC[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C20H25F2N3O2S/c1-16-15-24(12-9-17-7-10-23-11-8-17)13-14-25(16)28(26,27)19-5-3-18(4-6-19)20(2,21)22/h3-8,10-11,16H,9,12-15H2,1-2H3/t16-/m1/s1
InChIKeyZVBJVIARCWYLQU-MRXNPFEDSA-N
XLogP3.13
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The IUPAC name of (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine (CID 44564977) is (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine.
What is the SMILES notation for (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The canonical SMILES for (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine is C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
The InChIKey is ZVBJVIARCWYLQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c1-16-15-24(12-9-17-7-10-23-11-8-17)13-14-25(16)28(26,27)19-5-3-18(4-6-19)20(2,21)22/h3-8,10-11,16H,9,12-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine?
(2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine has a molecular weight of 409.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,1-difluoroethyl)phenyl]sulfonyl-2-methyl-4-(2-pyridin-4-ylethyl)piperazine is sourced from PubChem (CID 44564977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).