[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone

C30H30F3N3O4S — CID 127050384

IUPAC[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3)oc2c1
InChIInChI=1S/C30H30F3N3O4S/c1-3-34(4-2)25-12-7-22-19-28(40-27(22)20-25)29(37)21-5-10-24(11-6-21)35-15-17-36(18-16-35)41(38,39)26-13-8-23(9-14-26)30(31,32)33/h5-14,19-20H,3-4,15-18H2,1-2H3
InChIKeyQZPGXBZPYTXKPY-UHFFFAOYSA-N
MW585.65 g/mol
LogP6.04
Rot. Bonds8

About [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone

[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone (PubChem CID 127050384) has the molecular formula C30H30F3N3O4S and a molecular weight of 585.65 g/mol. Its IUPAC name is [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone
PubChem CID127050384
Molecular FormulaC30H30F3N3O4S
Molecular Weight585.65 g/mol
Exact Mass585.19
IUPAC Name[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3)oc2c1
InChIInChI=1S/C30H30F3N3O4S/c1-3-34(4-2)25-12-7-22-19-28(40-27(22)20-25)29(37)21-5-10-24(11-6-21)35-15-17-36(18-16-35)41(38,39)26-13-8-23(9-14-26)30(31,32)33/h5-14,19-20H,3-4,15-18H2,1-2H3
InChIKeyQZPGXBZPYTXKPY-UHFFFAOYSA-N
XLogP6.04
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone?
The IUPAC name of [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone (CID 127050384) is [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone.
What is the SMILES notation for [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone?
The canonical SMILES for [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone is CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(S(=O)(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3)oc2c1.
What is the InChIKey of [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone?
The InChIKey is QZPGXBZPYTXKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4S/c1-3-34(4-2)25-12-7-22-19-28(40-27(22)20-25)29(37)21-5-10-24(11-6-21)35-15-17-36(18-16-35)41(38,39)26-13-8-23(9-14-26)30(31,32)33/h5-14,19-20H,3-4,15-18H2,1-2H3.
What are the key properties of [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone?
[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone has a molecular weight of 585.65 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]methanone is sourced from PubChem (CID 127050384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).