N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide

C27H35FN2O3 — CID 133251250

IUPACN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35FN2O3/c1-20-14-16-24(17-15-20)33-18-8-13-26(31)30(19-22-9-6-7-12-25(22)28)21(2)27(32)29-23-10-4-3-5-11-23/h6-7,9,12,14-17,21,23H,3-5,8,10-11,13,18-19H2,1-2H3,(H,29,32)
InChIKeyFTXILENXILPGGI-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.16
Rot. Bonds10

About N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide (PubChem CID 133251250) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
PubChem CID133251250
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC NameN-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35FN2O3/c1-20-14-16-24(17-15-20)33-18-8-13-26(31)30(19-22-9-6-7-12-25(22)28)21(2)27(32)29-23-10-4-3-5-11-23/h6-7,9,12,14-17,21,23H,3-5,8,10-11,13,18-19H2,1-2H3,(H,29,32)
InChIKeyFTXILENXILPGGI-UHFFFAOYSA-N
XLogP5.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 133198697
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100511894
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629794
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 132620007
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100514801
(2S)-N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559346
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-(2-phenylethyl)butanamide
CID 100520067
(2S)-N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559703
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 133174742
2-[[2-(4-bromophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174873
N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132613775
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 133174912

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide (CID 133251250) is N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide?
The InChIKey is FTXILENXILPGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-20-14-16-24(17-15-20)33-18-8-13-26(31)30(19-22-9-6-7-12-25(22)28)21(2)27(32)29-23-10-4-3-5-11-23/h6-7,9,12,14-17,21,23H,3-5,8,10-11,13,18-19H2,1-2H3,(H,29,32).
What are the key properties of N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide?
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide has a molecular weight of 454.59 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 133251250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).