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

C37H42F3N5O3 — CID 155529685

IUPAC1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)CC4)cc3)oc2c1
InChIInChI=1S/C37H42F3N5O3/c1-3-43(4-2)32-14-9-29-23-34(48-33(29)24-32)36(47)28-7-12-31(13-8-28)44-19-21-45(22-20-44)35(46)26-42-17-15-41(16-18-42)25-27-5-10-30(11-6-27)37(38,39)40/h5-14,23-24H,3-4,15-22,25-26H2,1-2H3
InChIKeyAJGBPPPOUJBYNP-UHFFFAOYSA-N
MW661.77 g/mol
LogP6.00
Rot. Bonds10

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

1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 155529685) has the molecular formula C37H42F3N5O3 and a molecular weight of 661.77 g/mol. Its IUPAC name is 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID155529685
Molecular FormulaC37H42F3N5O3
Molecular Weight661.77 g/mol
Exact Mass661.32
IUPAC Name1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)CC4)cc3)oc2c1
InChIInChI=1S/C37H42F3N5O3/c1-3-43(4-2)32-14-9-29-23-34(48-33(29)24-32)36(47)28-7-12-31(13-8-28)44-19-21-45(22-20-44)35(46)26-42-17-15-41(16-18-42)25-27-5-10-30(11-6-27)37(38,39)40/h5-14,23-24H,3-4,15-22,25-26H2,1-2H3
InChIKeyAJGBPPPOUJBYNP-UHFFFAOYSA-N
XLogP6.00
TPSA63.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 56.00
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)phenyl]methyl]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)phenyl]methyl]piperazin-1-yl]ethanone (CID 155529685) is 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]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)phenyl]methyl]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)phenyl]methyl]piperazin-1-yl]ethanone is CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(Cc6ccc(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)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is AJGBPPPOUJBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N5O3/c1-3-43(4-2)32-14-9-29-23-34(48-33(29)24-32)36(47)28-7-12-31(13-8-28)44-19-21-45(22-20-44)35(46)26-42-17-15-41(16-18-42)25-27-5-10-30(11-6-27)37(38,39)40/h5-14,23-24H,3-4,15-22,25-26H2,1-2H3.
What are the key properties of 1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 661.77 g/mol, XLogP of 6.00, 10 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)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155529685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).