1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride

C23H32Cl2F2N4O2S — CID 23154462

IUPAC1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)cn2)CC1.Cl.Cl
InChIInChI=1S/C23H30F2N4O2S.2ClH/c1-18(2)27-13-15-28(16-14-27)22-8-5-20(17-26-22)19-3-6-21(7-4-19)32(30,31)29-11-9-23(24,25)10-12-29;;/h3-8,17-18H,9-16H2,1-2H3;2*1H
InChIKeyHIRQBDMUEMFKCI-UHFFFAOYSA-N
MW537.50 g/mol
LogP4.54
Rot. Bonds5

About 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride

1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride (PubChem CID 23154462) has the molecular formula C23H32Cl2F2N4O2S and a molecular weight of 537.50 g/mol. Its IUPAC name is 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride
PubChem CID23154462
Molecular FormulaC23H32Cl2F2N4O2S
Molecular Weight537.50 g/mol
Exact Mass536.16
IUPAC Name1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)cn2)CC1.Cl.Cl
InChIInChI=1S/C23H30F2N4O2S.2ClH/c1-18(2)27-13-15-28(16-14-27)22-8-5-20(17-26-22)19-3-6-21(7-4-19)32(30,31)29-11-9-23(24,25)10-12-29;;/h3-8,17-18H,9-16H2,1-2H3;2*1H
InChIKeyHIRQBDMUEMFKCI-UHFFFAOYSA-N
XLogP4.54
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride?
The IUPAC name of 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride (CID 23154462) is 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride?
The canonical SMILES for 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride is CC(C)N1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CCC(F)(F)CC4)cc3)cn2)CC1.Cl.Cl.
What is the InChIKey of 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride?
The InChIKey is HIRQBDMUEMFKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O2S.2ClH/c1-18(2)27-13-15-28(16-14-27)22-8-5-20(17-26-22)19-3-6-21(7-4-19)32(30,31)29-11-9-23(24,25)10-12-29;;/h3-8,17-18H,9-16H2,1-2H3;2*1H.
What are the key properties of 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride?
1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride has a molecular weight of 537.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-pyridinyl]-4-propan-2-ylpiperazine;dihydrochloride is sourced from PubChem (CID 23154462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).