4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide

C24H35F2N3O4 — CID 69403915

IUPAC4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(C(=O)NC2CCCCC2)CCOCC1
InChIInChI=1S/C24H35F2N3O4/c1-16(30)28-21(13-17-11-18(25)14-19(26)12-17)22(31)15-27-24(7-9-33-10-8-24)23(32)29-20-5-3-2-4-6-20/h11-12,14,20-22,27,31H,2-10,13,15H2,1H3,(H,28,30)(H,29,32)
InChIKeyIWZGKCOTGCIWKS-UHFFFAOYSA-N
MW467.56 g/mol
LogP1.96
Rot. Bonds9

About 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide

4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide (PubChem CID 69403915) has the molecular formula C24H35F2N3O4 and a molecular weight of 467.56 g/mol. Its IUPAC name is 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide
PubChem CID69403915
Molecular FormulaC24H35F2N3O4
Molecular Weight467.56 g/mol
Exact Mass467.26
IUPAC Name4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(C(=O)NC2CCCCC2)CCOCC1
InChIInChI=1S/C24H35F2N3O4/c1-16(30)28-21(13-17-11-18(25)14-19(26)12-17)22(31)15-27-24(7-9-33-10-8-24)23(32)29-20-5-3-2-4-6-20/h11-12,14,20-22,27,31H,2-10,13,15H2,1H3,(H,28,30)(H,29,32)
InChIKeyIWZGKCOTGCIWKS-UHFFFAOYSA-N
XLogP1.96
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 69406105
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexane-1-carboxylic acid
CID 69408618
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-methyl-2-propylcyclopropyl)amino]butan-2-yl]acetamide
CID 16656862
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-ethylspiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695071
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591457
N-[4-[[1-(3-tert-butylphenyl)-2-methylcyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591256
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[4-[[1-(3-tert-butyl-5-methylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591290

Frequently Asked Questions

What is the IUPAC name of 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide?
The IUPAC name of 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide (CID 69403915) is 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide.
What is the SMILES notation for 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide?
The canonical SMILES for 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(C(=O)NC2CCCCC2)CCOCC1.
What is the InChIKey of 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide?
The InChIKey is IWZGKCOTGCIWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N3O4/c1-16(30)28-21(13-17-11-18(25)14-19(26)12-17)22(31)15-27-24(7-9-33-10-8-24)23(32)29-20-5-3-2-4-6-20/h11-12,14,20-22,27,31H,2-10,13,15H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide?
4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide is sourced from PubChem (CID 69403915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).