1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one

C31H29F3N2O3 — CID 159264814

IUPAC1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N4CC(F)(F)C4)c3)cc12
InChIInChI=1S/C31H29F3N2O3/c1-4-26(37)28-24-15-23(20-8-7-9-21(14-20)30(38)36-17-31(33,34)18-36)25(35(5-2)6-3)16-27(24)39-29(28)19-10-12-22(32)13-11-19/h7-16H,4-6,17-18H2,1-3H3
InChIKeyKWYSZSLAHQNMJG-UHFFFAOYSA-N
MW534.58 g/mol
LogP7.44
Rot. Bonds8

About 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one

1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one (PubChem CID 159264814) has the molecular formula C31H29F3N2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
PubChem CID159264814
Molecular FormulaC31H29F3N2O3
Molecular Weight534.58 g/mol
Exact Mass534.21
IUPAC Name1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N4CC(F)(F)C4)c3)cc12
InChIInChI=1S/C31H29F3N2O3/c1-4-26(37)28-24-15-23(20-8-7-9-21(14-20)30(38)36-17-31(33,34)18-36)25(35(5-2)6-3)16-27(24)39-29(28)19-10-12-22(32)13-11-19/h7-16H,4-6,17-18H2,1-3H3
InChIKeyKWYSZSLAHQNMJG-UHFFFAOYSA-N
XLogP7.44
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-methylphenyl)-1-benzofuran-3-yl]propan-1-one
CID 159614416
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 147671567
3-[6-(diethylamino)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 149091994
3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]-N-(3-hydroxycyclobutyl)benzamide
CID 159540495
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
N-(2-fluoroethyl)-N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-1-benzofuran-6-yl]methanesulfonamide
CID 158303726
cis-(1S,2R)-2-[[3-[6-(diethylamino)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 157090274
6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 122499476
(2R)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxamide
CID 148977632
3-[2-(4-fluorophenyl)-6-nitro-3-propanoyl-1-benzofuran-5-yl]benzoic acid
CID 58472548
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
N-[1,3-difluoro-2-(fluoromethyl)propan-2-yl]-3-[6-[difluoromethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]benzamide
CID 149019144

Frequently Asked Questions

What is the IUPAC name of 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one (CID 159264814) is 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC)CC)c(-c3cccc(C(=O)N4CC(F)(F)C4)c3)cc12.
What is the InChIKey of 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The InChIKey is KWYSZSLAHQNMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O3/c1-4-26(37)28-24-15-23(20-8-7-9-21(14-20)30(38)36-17-31(33,34)18-36)25(35(5-2)6-3)16-27(24)39-29(28)19-10-12-22(32)13-11-19/h7-16H,4-6,17-18H2,1-3H3.
What are the key properties of 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one has a molecular weight of 534.58 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(diethylamino)-5-[3-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 159264814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).