1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine

C25H32FN7O2S — CID 72721241

IUPAC1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cncc(N3CCNCC3)c2)CC1
InChIInChI=1S/C25H32FN7O2S/c1-20(21-2-4-22(26)5-3-21)33-19-29-16-24(33)18-30-10-12-32(13-11-30)36(34,35)25-14-23(15-28-17-25)31-8-6-27-7-9-31/h2-5,14-17,19-20,27H,6-13,18H2,1H3/t20-/m1/s1
InChIKeyHWRMCIQMIYLTBS-HXUWFJFHSA-N
MW513.64 g/mol
LogP1.94
Rot. Bonds7

About 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine

1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine (PubChem CID 72721241) has the molecular formula C25H32FN7O2S and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine.

Molecular Properties

Compound Name1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine
PubChem CID72721241
Molecular FormulaC25H32FN7O2S
Molecular Weight513.64 g/mol
Exact Mass513.23
IUPAC Name1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cncc(N3CCNCC3)c2)CC1
InChIInChI=1S/C25H32FN7O2S/c1-20(21-2-4-22(26)5-3-21)33-19-29-16-24(33)18-30-10-12-32(13-11-30)36(34,35)25-14-23(15-28-17-25)31-8-6-27-7-9-31/h2-5,14-17,19-20,27H,6-13,18H2,1H3/t20-/m1/s1
InChIKeyHWRMCIQMIYLTBS-HXUWFJFHSA-N
XLogP1.94
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine?
The IUPAC name of 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine (CID 72721241) is 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine.
What is the SMILES notation for 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine?
The canonical SMILES for 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine is C[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cncc(N3CCNCC3)c2)CC1.
What is the InChIKey of 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine?
The InChIKey is HWRMCIQMIYLTBS-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32FN7O2S/c1-20(21-2-4-22(26)5-3-21)33-19-29-16-24(33)18-30-10-12-32(13-11-30)36(34,35)25-14-23(15-28-17-25)31-8-6-27-7-9-31/h2-5,14-17,19-20,27H,6-13,18H2,1H3/t20-/m1/s1.
What are the key properties of 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine?
1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine has a molecular weight of 513.64 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-3-pyridinyl)sulfonyl]piperazine is sourced from PubChem (CID 72721241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).