1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C22H19F6N5O3S — CID 87644197

IUPAC1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19F6N5O3S/c23-21(24,25)16-3-1-14(2-4-16)9-20(34)32-5-7-33(8-6-32)37(35,36)18-11-15(19-13-29-31-30-19)10-17(12-18)22(26,27)28/h1-4,10-13H,5-9H2,(H,29,30,31)
InChIKeyVZAXGIZXCPZBBD-UHFFFAOYSA-N
MW547.48 g/mol
LogP3.58
Rot. Bonds5

About 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 87644197) has the molecular formula C22H19F6N5O3S and a molecular weight of 547.48 g/mol. Its IUPAC name is 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID87644197
Molecular FormulaC22H19F6N5O3S
Molecular Weight547.48 g/mol
Exact Mass547.11
IUPAC Name1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19F6N5O3S/c23-21(24,25)16-3-1-14(2-4-16)9-20(34)32-5-7-33(8-6-32)37(35,36)18-11-15(19-13-29-31-30-19)10-17(12-18)22(26,27)28/h1-4,10-13H,5-9H2,(H,29,30,31)
InChIKeyVZAXGIZXCPZBBD-UHFFFAOYSA-N
XLogP3.58
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-(3-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625551
(4-(3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625636
(4-(3-(3-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42626020
(4-(3-(2H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42626023
[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 57896618
1-{[3-(3-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl}-4-({2-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)piperazine
CID 57896619
4-[1-[3-[2-[(4-Methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 149043512
4-Fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 153307490
sodium;[4-[3-ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone;azide
CID 157290816
[(3R)-3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
CID 24992207
[3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
CID 143536732
[3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone
CID 143536838

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 87644197) is 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-c3cn[nH]n3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VZAXGIZXCPZBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5O3S/c23-21(24,25)16-3-1-14(2-4-16)9-20(34)32-5-7-33(8-6-32)37(35,36)18-11-15(19-13-29-31-30-19)10-17(12-18)22(26,27)28/h1-4,10-13H,5-9H2,(H,29,30,31).
What are the key properties of 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 547.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 87644197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).