N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide

C29H33FN2O3 — CID 100515711

IUPACN-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C29H33FN2O3/c1-22(2)31-29(34)27(20-23-10-5-3-6-11-23)32(21-24-15-17-25(30)18-16-24)28(33)14-9-19-35-26-12-7-4-8-13-26/h3-8,10-13,15-18,22,27H,9,14,19-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyVDBFGTQIQXFYCK-MHZLTWQESA-N
MW476.59 g/mol
LogP5.15
Rot. Bonds12

About N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide

N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide (PubChem CID 100515711) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
PubChem CID100515711
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C29H33FN2O3/c1-22(2)31-29(34)27(20-23-10-5-3-6-11-23)32(21-24-15-17-25(30)18-16-24)28(33)14-9-19-35-26-12-7-4-8-13-26/h3-8,10-13,15-18,22,27H,9,14,19-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyVDBFGTQIQXFYCK-MHZLTWQESA-N
XLogP5.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.15
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-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100515732
N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257173
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133226961
4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072
N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100543703
2-[(4-fluorophenyl)methyl-propanoylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257260
(2S)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512500
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257235
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257147
4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100515783
4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100516379
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515670

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide (CID 100515711) is N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
The InChIKey is VDBFGTQIQXFYCK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-22(2)31-29(34)27(20-23-10-5-3-6-11-23)32(21-24-15-17-25(30)18-16-24)28(33)14-9-19-35-26-12-7-4-8-13-26/h3-8,10-13,15-18,22,27H,9,14,19-21H2,1-2H3,(H,31,34)/t27-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide?
N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide has a molecular weight of 476.59 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 100515711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).