4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid

C23H26FNO3 — CID 3884568

IUPAC4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(CC(NCc1ccc(F)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H26FNO3/c24-20-12-6-16(7-13-20)15-25-21(23(27)28)14-22(26)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,21,25H,1-5,14-15H2,(H,27,28)
InChIKeyYEMJFOZMLWLKJS-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.69
Rot. Bonds8

About 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid

4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid (PubChem CID 3884568) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
PubChem CID3884568
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(CC(NCc1ccc(F)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H26FNO3/c24-20-12-6-16(7-13-20)15-25-21(23(27)28)14-22(26)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,21,25H,1-5,14-15H2,(H,27,28)
InChIKeyYEMJFOZMLWLKJS-UHFFFAOYSA-N
XLogP4.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyclopentylphenyl)methylamino]pentanoic acid
CID 122039745
(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid
CID 122037087
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
(2S)-4-(4-cyclohexylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-4-oxobutanoate
CID 7103981
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
CID 7021292
1-(4-cyclopropylphenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 79979256
2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid
CID 562125
(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
CID 7034999
1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 3753475
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
(2S)-2-[(4-cyclobutylphenyl)methylamino]-2-phenylacetic acid
CID 122038518

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid (CID 3884568) is 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid is O=C(CC(NCc1ccc(F)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is YEMJFOZMLWLKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c24-20-12-6-16(7-13-20)15-25-21(23(27)28)14-22(26)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,21,25H,1-5,14-15H2,(H,27,28).
What are the key properties of 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid?
4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 383.46 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-2-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 3884568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).