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

C37H40F3N5O4 — CID 155520994

IUPAC1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(C(=O)c6ccc(C(F)(F)F)cc6)CC5)CC4)cc3)oc2c1
InChIInChI=1S/C37H40F3N5O4/c1-3-42(4-2)31-14-9-28-23-33(49-32(28)24-31)35(47)26-7-12-30(13-8-26)43-19-21-44(22-20-43)34(46)25-41-15-17-45(18-16-41)36(48)27-5-10-29(11-6-27)37(38,39)40/h5-14,23-24H,3-4,15-22,25H2,1-2H3
InChIKeyKKPSLTUKXFRGDM-UHFFFAOYSA-N
MW675.75 g/mol
LogP5.64
Rot. Bonds9

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

1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (PubChem CID 155520994) has the molecular formula C37H40F3N5O4 and a molecular weight of 675.75 g/mol. Its IUPAC name is 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
PubChem CID155520994
Molecular FormulaC37H40F3N5O4
Molecular Weight675.75 g/mol
Exact Mass675.30
IUPAC Name1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(C(=O)c6ccc(C(F)(F)F)cc6)CC5)CC4)cc3)oc2c1
InChIInChI=1S/C37H40F3N5O4/c1-3-42(4-2)31-14-9-28-23-33(49-32(28)24-31)35(47)26-7-12-30(13-8-26)43-19-21-44(22-20-43)34(46)25-41-15-17-45(18-16-41)36(48)27-5-10-29(11-6-27)37(38,39)40/h5-14,23-24H,3-4,15-22,25H2,1-2H3
InChIKeyKKPSLTUKXFRGDM-UHFFFAOYSA-N
XLogP5.64
TPSA80.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone (CID 155520994) is 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(C(=O)c6ccc(C(F)(F)F)cc6)CC5)CC4)cc3)oc2c1.
What is the InChIKey of 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is KKPSLTUKXFRGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N5O4/c1-3-42(4-2)31-14-9-28-23-33(49-32(28)24-31)35(47)26-7-12-30(13-8-26)43-19-21-44(22-20-43)34(46)25-41-15-17-45(18-16-41)36(48)27-5-10-29(11-6-27)37(38,39)40/h5-14,23-24H,3-4,15-22,25H2,1-2H3.
What are the key properties of 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 675.75 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155520994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).