[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

C18H14F6N2O3S — CID 26293300

IUPAC[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H14F6N2O3S/c19-13-5-6-14(16(21)15(13)20)30(28,29)26-9-7-25(8-10-26)17(27)11-3-1-2-4-12(11)18(22,23)24/h1-6H,7-10H2
InChIKeyTUKQUEPQRKTLOW-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.27
Rot. Bonds3

About [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone

[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26293300) has the molecular formula C18H14F6N2O3S and a molecular weight of 452.38 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26293300
Molecular FormulaC18H14F6N2O3S
Molecular Weight452.38 g/mol
Exact Mass452.06
IUPAC Name[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C18H14F6N2O3S/c19-13-5-6-14(16(21)15(13)20)30(28,29)26-9-7-25(8-10-26)17(27)11-3-1-2-4-12(11)18(22,23)24/h1-6H,7-10H2
InChIKeyTUKQUEPQRKTLOW-UHFFFAOYSA-N
XLogP3.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4807363
(2-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4807248
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26267145
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26203550
(3,4-difluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 46424509
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
(2-methylfuran-3-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8814511
1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 24701821
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
(5-bromofuran-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293314
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 26293300) is [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is TUKQUEPQRKTLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O3S/c19-13-5-6-14(16(21)15(13)20)30(28,29)26-9-7-25(8-10-26)17(27)11-3-1-2-4-12(11)18(22,23)24/h1-6H,7-10H2.
What are the key properties of [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone?
[2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 452.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26293300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).