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

C21H23ClF3N3O3S — CID 155544826

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H23ClF3N3O3S/c1-20(2,32(30,31)18-7-6-16(13-26-18)21(23,24)25)19(29)28-10-8-27(9-11-28)14-15-4-3-5-17(22)12-15/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyQDNUMNAVVBDRRW-UHFFFAOYSA-N
MW489.95 g/mol
LogP3.65
Rot. Bonds5

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

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (PubChem CID 155544826) has the molecular formula C21H23ClF3N3O3S and a molecular weight of 489.95 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
PubChem CID155544826
Molecular FormulaC21H23ClF3N3O3S
Molecular Weight489.95 g/mol
Exact Mass489.11
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H23ClF3N3O3S/c1-20(2,32(30,31)18-7-6-16(13-26-18)21(23,24)25)19(29)28-10-8-27(9-11-28)14-15-4-3-5-17(22)12-15/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyQDNUMNAVVBDRRW-UHFFFAOYSA-N
XLogP3.65
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.95
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one (CID 155544826) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is CC(C)(C(=O)N1CCN(Cc2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
The InChIKey is QDNUMNAVVBDRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O3S/c1-20(2,32(30,31)18-7-6-16(13-26-18)21(23,24)25)19(29)28-10-8-27(9-11-28)14-15-4-3-5-17(22)12-15/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one has a molecular weight of 489.95 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one is sourced from PubChem (CID 155544826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).