1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

C17H16F5N3O2S — CID 24744154

IUPAC1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(Cc1c(F)cccc1F)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H16F5N3O2S/c18-14-4-1-5-15(19)12(14)11-28(26,27)25-9-7-24(8-10-25)16-13(17(20,21)22)3-2-6-23-16/h1-6H,7-11H2
InChIKeyGYDBKPLWJWNBHX-UHFFFAOYSA-N
MW421.39 g/mol
LogP3.03
Rot. Bonds4

About 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 24744154) has the molecular formula C17H16F5N3O2S and a molecular weight of 421.39 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID24744154
Molecular FormulaC17H16F5N3O2S
Molecular Weight421.39 g/mol
Exact Mass421.09
IUPAC Name1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESO=S(=O)(Cc1c(F)cccc1F)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C17H16F5N3O2S/c18-14-4-1-5-15(19)12(14)11-28(26,27)25-9-7-24(8-10-25)16-13(17(20,21)22)3-2-6-23-16/h1-6H,7-11H2
InChIKeyGYDBKPLWJWNBHX-UHFFFAOYSA-N
XLogP3.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Methylphenyl)sulfonyl]-4-(2-pyridinyl)piperazine
CID 735815
1-(2-Phenethyl)-4-(2-pyridyl)piperazine
CID 11000026
2-[4-(4-Methylbenzenesulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 16267445
1-(4-Methylbenzenesulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484979
Arylsulfonylpiperazine, 10
CID 23648664
Arylsulfonylpiperazine, 38
CID 23648694
Arylsulfonylpiperazine, 18
CID 24901355
1-(Phenylsulfonyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 44237012
Arylsulfonylpiperazine, 6
CID 44237014
Arylsulfonylpiperazine, 16
CID 44237021
Arylsulfonylpiperazine, 17
CID 44237022
Arylsulfonylpiperazine, 20
CID 44237024

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine (CID 24744154) is 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is O=S(=O)(Cc1c(F)cccc1F)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is GYDBKPLWJWNBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N3O2S/c18-14-4-1-5-15(19)12(14)11-28(26,27)25-9-7-24(8-10-25)16-13(17(20,21)22)3-2-6-23-16/h1-6H,7-11H2.
What are the key properties of 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 421.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methylsulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 24744154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).