4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide

C28H23FN2O3S — CID 11237114

IUPAC4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(N)=O)c4ccccc4)sc3F)cc2)cc1
InChIInChI=1S/C28H23FN2O3S/c1-17(32)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)31-24(16-26(30)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H2,30,33)(H,31,34)/t24-/m1/s1
InChIKeyMYKWDABWUZYLAH-XMMPIXPASA-N
MW486.57 g/mol
LogP5.77
Rot. Bonds8

About 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide

4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide (PubChem CID 11237114) has the molecular formula C28H23FN2O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide
PubChem CID11237114
Molecular FormulaC28H23FN2O3S
Molecular Weight486.57 g/mol
Exact Mass486.14
IUPAC Name4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(N)=O)c4ccccc4)sc3F)cc2)cc1
InChIInChI=1S/C28H23FN2O3S/c1-17(32)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)31-24(16-26(30)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H2,30,33)(H,31,34)/t24-/m1/s1
InChIKeyMYKWDABWUZYLAH-XMMPIXPASA-N
XLogP5.77
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide?
The IUPAC name of 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide (CID 11237114) is 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide.
What is the SMILES notation for 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide?
The canonical SMILES for 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide is CC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(N)=O)c4ccccc4)sc3F)cc2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide?
The InChIKey is MYKWDABWUZYLAH-XMMPIXPASA-N. The full InChI is InChI=1S/C28H23FN2O3S/c1-17(32)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)31-24(16-26(30)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H2,30,33)(H,31,34)/t24-/m1/s1.
What are the key properties of 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide?
4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)phenyl]-N-[(1R)-3-amino-3-oxo-1-phenylpropyl]-5-fluorothiophene-2-carboxamide is sourced from PubChem (CID 11237114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).