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

C27H32F2N4O2 — CID 58591462

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3ccnc3)c2)CCCCC1
InChIInChI=1S/C27H32F2N4O2/c1-19(34)32-25(14-20-12-22(28)16-23(29)13-20)26(35)17-31-27(8-3-2-4-9-27)21-6-5-7-24(15-21)33-11-10-30-18-33/h5-7,10-13,15-16,18,25-26,31,35H,2-4,8-9,14,17H2,1H3,(H,32,34)
InChIKeyAGZWJSVSGAGFQV-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.01
Rot. Bonds9

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

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 58591462) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID58591462
Molecular FormulaC27H32F2N4O2
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3ccnc3)c2)CCCCC1
InChIInChI=1S/C27H32F2N4O2/c1-19(34)32-25(14-20-12-22(28)16-23(29)13-20)26(35)17-31-27(8-3-2-4-9-27)21-6-5-7-24(15-21)33-11-10-30-18-33/h5-7,10-13,15-16,18,25-26,31,35H,2-4,8-9,14,17H2,1H3,(H,32,34)
InChIKeyAGZWJSVSGAGFQV-UHFFFAOYSA-N
XLogP4.01
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.01
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-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (CID 58591462) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3ccnc3)c2)CCCCC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is AGZWJSVSGAGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2/c1-19(34)32-25(14-20-12-22(28)16-23(29)13-20)26(35)17-31-27(8-3-2-4-9-27)21-6-5-7-24(15-21)33-11-10-30-18-33/h5-7,10-13,15-16,18,25-26,31,35H,2-4,8-9,14,17H2,1H3,(H,32,34).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 482.58 g/mol, XLogP of 4.01, 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-[[1-(3-imidazol-1-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 58591462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).