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

C22H26F3N3O3S — CID 155562471

IUPAC1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H26F3N3O3S/c1-15-5-6-16(2)18(13-15)27-9-11-28(12-10-27)20(29)21(3,4)32(30,31)19-8-7-17(14-26-19)22(23,24)25/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXTQZJHDWWNQDHN-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.62
Rot. Bonds4

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

1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (PubChem CID 155562471) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
PubChem CID155562471
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H26F3N3O3S/c1-15-5-6-16(2)18(13-15)27-9-11-28(12-10-27)20(29)21(3,4)32(30,31)19-8-7-17(14-26-19)22(23,24)25/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXTQZJHDWWNQDHN-UHFFFAOYSA-N
XLogP3.62
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (CID 155562471) is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is Cc1ccc(C)c(N2CCN(C(=O)C(C)(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The InChIKey is XTQZJHDWWNQDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-15-5-6-16(2)18(13-15)27-9-11-28(12-10-27)20(29)21(3,4)32(30,31)19-8-7-17(14-26-19)22(23,24)25/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one has a molecular weight of 469.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is sourced from PubChem (CID 155562471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).