[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone

C31H30F3N3O3 — CID 127052242

IUPAC[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)oc2c1
InChIInChI=1S/C31H30F3N3O3/c1-3-35(4-2)26-13-10-22-19-28(40-27(22)20-26)29(38)21-8-11-25(12-9-21)36-14-16-37(17-15-36)30(39)23-6-5-7-24(18-23)31(32,33)34/h5-13,18-20H,3-4,14-17H2,1-2H3
InChIKeyIZOPVTYESCCHST-UHFFFAOYSA-N
MW549.59 g/mol
LogP6.49
Rot. Bonds7

About [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone

[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone (PubChem CID 127052242) has the molecular formula C31H30F3N3O3 and a molecular weight of 549.59 g/mol. Its IUPAC name is [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone.

Molecular Properties

Compound Name[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone
PubChem CID127052242
Molecular FormulaC31H30F3N3O3
Molecular Weight549.59 g/mol
Exact Mass549.22
IUPAC Name[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)oc2c1
InChIInChI=1S/C31H30F3N3O3/c1-3-35(4-2)26-13-10-22-19-28(40-27(22)20-26)29(38)21-8-11-25(12-9-21)36-14-16-37(17-15-36)30(39)23-6-5-7-24(18-23)31(32,33)34/h5-13,18-20H,3-4,14-17H2,1-2H3
InChIKeyIZOPVTYESCCHST-UHFFFAOYSA-N
XLogP6.49
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone?
The IUPAC name of [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone (CID 127052242) is [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone.
What is the SMILES notation for [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone?
The canonical SMILES for [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone is CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)oc2c1.
What is the InChIKey of [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone?
The InChIKey is IZOPVTYESCCHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O3/c1-3-35(4-2)26-13-10-22-19-28(40-27(22)20-26)29(38)21-8-11-25(12-9-21)36-14-16-37(17-15-36)30(39)23-6-5-7-24(18-23)31(32,33)34/h5-13,18-20H,3-4,14-17H2,1-2H3.
What are the key properties of [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone?
[6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone has a molecular weight of 549.59 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-1-benzofuran-2-yl]-[4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]methanone is sourced from PubChem (CID 127052242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).