(3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C18H16F4N2O3S — CID 654215

IUPAC(3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H16F4N2O3S/c19-15-3-1-2-13(12-15)17(25)23-8-10-24(11-9-23)28(26,27)16-6-4-14(5-7-16)18(20,21)22/h1-7,12H,8-11H2
InChIKeyLQTVVIHDBLRDNB-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.99
Rot. Bonds3

About (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 654215) has the molecular formula C18H16F4N2O3S and a molecular weight of 416.40 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID654215
Molecular FormulaC18H16F4N2O3S
Molecular Weight416.40 g/mol
Exact Mass416.08
IUPAC Name(3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H16F4N2O3S/c19-15-3-1-2-13(12-15)17(25)23-8-10-24(11-9-23)28(26,27)16-6-4-14(5-7-16)18(20,21)22/h1-7,12H,8-11H2
InChIKeyLQTVVIHDBLRDNB-UHFFFAOYSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 654215) is (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is LQTVVIHDBLRDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O3S/c19-15-3-1-2-13(12-15)17(25)23-8-10-24(11-9-23)28(26,27)16-6-4-14(5-7-16)18(20,21)22/h1-7,12H,8-11H2.
What are the key properties of (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 416.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 654215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).