2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone

C19H18ClF2N3O2S — CID 78882201

IUPAC2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2SC(F)F)CC1
InChIInChI=1S/C19H18ClF2N3O2S/c20-14-5-3-13(4-6-14)12-16(26)24-8-10-25(11-9-24)18(27)15-2-1-7-23-17(15)28-19(21)22/h1-7,19H,8-12H2
InChIKeySNMORPDVSVKYHX-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.58
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 78882201) has the molecular formula C19H18ClF2N3O2S and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID78882201
Molecular FormulaC19H18ClF2N3O2S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Name2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2SC(F)F)CC1
InChIInChI=1S/C19H18ClF2N3O2S/c20-14-5-3-13(4-6-14)12-16(26)24-8-10-25(11-9-24)18(27)15-2-1-7-23-17(15)28-19(21)22/h1-7,19H,8-12H2
InChIKeySNMORPDVSVKYHX-UHFFFAOYSA-N
XLogP3.58
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone (CID 78882201) is 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2SC(F)F)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is SNMORPDVSVKYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2S/c20-14-5-3-13(4-6-14)12-16(26)24-8-10-25(11-9-24)18(27)15-2-1-7-23-17(15)28-19(21)22/h1-7,19H,8-12H2.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 425.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78882201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).