2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C28H30FN3O4 — CID 133172573

IUPAC2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H30FN3O4/c1-20(2)18-30-28(34)26(16-21-8-4-3-5-9-21)31(19-22-12-14-24(29)15-13-22)27(33)17-23-10-6-7-11-25(23)32(35)36/h3-15,20,26H,16-19H2,1-2H3,(H,30,34)
InChIKeyRHBYOOZXIQEJDD-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.69
Rot. Bonds11

About 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172573) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133172573
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H30FN3O4/c1-20(2)18-30-28(34)26(16-21-8-4-3-5-9-21)31(19-22-12-14-24(29)15-13-22)27(33)17-23-10-6-7-11-25(23)32(35)36/h3-15,20,26H,16-19H2,1-2H3,(H,30,34)
InChIKeyRHBYOOZXIQEJDD-UHFFFAOYSA-N
XLogP4.69
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512817
2-[(2-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172233
2-[[2-(4-fluorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171180
N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133172881
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614856
2-[[2-(4-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172875
N-methyl-2-[(3-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanamide
CID 132612309
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172779
(2R)-2-[benzyl-[2-(2-nitrophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571867
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172756
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212225
(2S)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172573) is 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is RHBYOOZXIQEJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-20(2)18-30-28(34)26(16-21-8-4-3-5-9-21)31(19-22-12-14-24(29)15-13-22)27(33)17-23-10-6-7-11-25(23)32(35)36/h3-15,20,26H,16-19H2,1-2H3,(H,30,34).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 491.56 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).