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

C30H35FN2O4 — CID 133257173

IUPACN-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H35FN2O4/c1-22(2)32-30(35)28(20-23-8-5-4-6-9-23)33(21-24-11-13-25(31)14-12-24)29(34)10-7-19-37-27-17-15-26(36-3)16-18-27/h4-6,8-9,11-18,22,28H,7,10,19-21H2,1-3H3,(H,32,35)
InChIKeyDQAZEKDAFKWLQP-UHFFFAOYSA-N
MW506.62 g/mol
LogP5.16
Rot. Bonds13

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

N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133257173) has the molecular formula C30H35FN2O4 and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID133257173
Molecular FormulaC30H35FN2O4
Molecular Weight506.62 g/mol
Exact Mass506.26
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H35FN2O4/c1-22(2)32-30(35)28(20-23-8-5-4-6-9-23)33(21-24-11-13-25(31)14-12-24)29(34)10-7-19-37-27-17-15-26(36-3)16-18-27/h4-6,8-9,11-18,22,28H,7,10,19-21H2,1-3H3,(H,32,35)
InChIKeyDQAZEKDAFKWLQP-UHFFFAOYSA-N
XLogP5.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100515711
N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100515732
4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072
4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133196015
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100521290
N-benzyl-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132617832
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 100583526
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-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
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516656
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133226961

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133257173) is N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC(C)C)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is DQAZEKDAFKWLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4/c1-22(2)32-30(35)28(20-23-8-5-4-6-9-23)33(21-24-11-13-25(31)14-12-24)29(34)10-7-19-37-27-17-15-26(36-3)16-18-27/h4-6,8-9,11-18,22,28H,7,10,19-21H2,1-3H3,(H,32,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 506.62 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133257173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).