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

C30H35FN2O3 — CID 100515732

IUPACN-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H35FN2O3/c1-22(2)32-30(35)28(20-24-8-5-4-6-9-24)33(21-25-13-15-26(31)16-14-25)29(34)10-7-19-36-27-17-11-23(3)12-18-27/h4-6,8-9,11-18,22,28H,7,10,19-21H2,1-3H3,(H,32,35)/t28-/m1/s1
InChIKeyLICNHNFRJFDKGP-MUUNZHRXSA-N
MW490.62 g/mol
LogP5.46
Rot. Bonds12

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

N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100515732) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID100515732
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H35FN2O3/c1-22(2)32-30(35)28(20-24-8-5-4-6-9-24)33(21-25-13-15-26(31)16-14-25)29(34)10-7-19-36-27-17-11-23(3)12-18-27/h4-6,8-9,11-18,22,28H,7,10,19-21H2,1-3H3,(H,32,35)/t28-/m1/s1
InChIKeyLICNHNFRJFDKGP-MUUNZHRXSA-N
XLogP5.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.46
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]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100515711
N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257173
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257147
(2R)-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516594
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133196015
N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257217
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257235
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515670
4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100515732) is N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is LICNHNFRJFDKGP-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-22(2)32-30(35)28(20-24-8-5-4-6-9-24)33(21-25-13-15-26(31)16-14-25)29(34)10-7-19-36-27-17-11-23(3)12-18-27/h4-6,8-9,11-18,22,28H,7,10,19-21H2,1-3H3,(H,32,35)/t28-/m1/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-[(4-fluorophenyl)methyl]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 490.62 g/mol, XLogP of 5.46, 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]-4-(4-methylphenoxy)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100515732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).