1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine

C16H18ClF3N4O2S — CID 71846443

IUPAC1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
SMILESO=S(=O)(Cc1ccc(F)c(Cl)c1)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C16H18ClF3N4O2S/c17-13-9-12(1-2-14(13)18)11-27(25,26)23-7-5-22(6-8-23)10-15-21-3-4-24(15)16(19)20/h1-4,9,16H,5-8,10-11H2
InChIKeyZNLMYANGQHUTQM-UHFFFAOYSA-N
MW422.86 g/mol
LogP2.72
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine

1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine (PubChem CID 71846443) has the molecular formula C16H18ClF3N4O2S and a molecular weight of 422.86 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
PubChem CID71846443
Molecular FormulaC16H18ClF3N4O2S
Molecular Weight422.86 g/mol
Exact Mass422.08
IUPAC Name1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
SMILESO=S(=O)(Cc1ccc(F)c(Cl)c1)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C16H18ClF3N4O2S/c17-13-9-12(1-2-14(13)18)11-27(25,26)23-7-5-22(6-8-23)10-15-21-3-4-24(15)16(19)20/h1-4,9,16H,5-8,10-11H2
InChIKeyZNLMYANGQHUTQM-UHFFFAOYSA-N
XLogP2.72
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine (CID 71846443) is 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine is O=S(=O)(Cc1ccc(F)c(Cl)c1)N1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine?
The InChIKey is ZNLMYANGQHUTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O2S/c17-13-9-12(1-2-14(13)18)11-27(25,26)23-7-5-22(6-8-23)10-15-21-3-4-24(15)16(19)20/h1-4,9,16H,5-8,10-11H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine?
1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine has a molecular weight of 422.86 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine is sourced from PubChem (CID 71846443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).