N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

C28H30F2N2O3S — CID 11249262

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ccsc3)c2)CCC(=O)CC1
InChIInChI=1S/C28H30F2N2O3S/c1-18(33)32-26(13-19-11-23(29)15-24(30)12-19)27(35)16-31-28(8-5-25(34)6-9-28)22-4-2-3-20(14-22)21-7-10-36-17-21/h2-4,7,10-12,14-15,17,26-27,31,35H,5-6,8-9,13,16H2,1H3,(H,32,33)
InChIKeyVQPKFEXTNUUYIR-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.73
Rot. Bonds9

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 11249262) has the molecular formula C28H30F2N2O3S and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID11249262
Molecular FormulaC28H30F2N2O3S
Molecular Weight512.62 g/mol
Exact Mass512.19
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ccsc3)c2)CCC(=O)CC1
InChIInChI=1S/C28H30F2N2O3S/c1-18(33)32-26(13-19-11-23(29)15-24(30)12-19)27(35)16-31-28(8-5-25(34)6-9-28)22-4-2-3-20(14-22)21-7-10-36-17-21/h2-4,7,10-12,14-15,17,26-27,31,35H,5-6,8-9,13,16H2,1H3,(H,32,33)
InChIKeyVQPKFEXTNUUYIR-UHFFFAOYSA-N
XLogP4.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (CID 11249262) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ccsc3)c2)CCC(=O)CC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is VQPKFEXTNUUYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O3S/c1-18(33)32-26(13-19-11-23(29)15-24(30)12-19)27(35)16-31-28(8-5-25(34)6-9-28)22-4-2-3-20(14-22)21-7-10-36-17-21/h2-4,7,10-12,14-15,17,26-27,31,35H,5-6,8-9,13,16H2,1H3,(H,32,33).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 512.62 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-oxo-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11249262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).