1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one

C20H20Cl2F3N3O3S — CID 155510717

IUPAC1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20Cl2F3N3O3S/c1-19(2,32(30,31)17-6-3-13(12-26-17)20(23,24)25)18(29)28-9-7-27(8-10-28)14-4-5-15(21)16(22)11-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyOYGAWMIKNOTBQE-UHFFFAOYSA-N
MW510.37 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (PubChem CID 155510717) has the molecular formula C20H20Cl2F3N3O3S and a molecular weight of 510.37 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
PubChem CID155510717
Molecular FormulaC20H20Cl2F3N3O3S
Molecular Weight510.37 g/mol
Exact Mass509.06
IUPAC Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H20Cl2F3N3O3S/c1-19(2,32(30,31)17-6-3-13(12-26-17)20(23,24)25)18(29)28-9-7-27(8-10-28)14-4-5-15(21)16(22)11-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyOYGAWMIKNOTBQE-UHFFFAOYSA-N
XLogP4.31
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (CID 155510717) is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is CC(C)(C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The InChIKey is OYGAWMIKNOTBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O3S/c1-19(2,32(30,31)17-6-3-13(12-26-17)20(23,24)25)18(29)28-9-7-27(8-10-28)14-4-5-15(21)16(22)11-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one has a molecular weight of 510.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is sourced from PubChem (CID 155510717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).