N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide

C29H33FN2O3 — CID 133232014

IUPACN-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C29H33FN2O3/c1-3-4-18-31-29(34)27(19-22-10-6-5-7-11-22)32(21-24-12-8-9-13-26(24)30)28(33)20-23-14-16-25(35-2)17-15-23/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34)
InChIKeySXYSLWFNZUNCMS-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.93
Rot. Bonds12

About N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133232014) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID133232014
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC NameN-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C29H33FN2O3/c1-3-4-18-31-29(34)27(19-22-10-6-5-7-11-22)32(21-24-12-8-9-13-26(24)30)28(33)20-23-14-16-25(35-2)17-15-23/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34)
InChIKeySXYSLWFNZUNCMS-UHFFFAOYSA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.93
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-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712142
N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231988
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670203
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231946
2-[(4-methoxyphenyl)methyl-propanoylamino]-N-pentyl-3-phenylpropanamide
CID 133240945
(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100652054
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100649276
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 100649295
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100616498

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide (CID 133232014) is N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is SXYSLWFNZUNCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-3-4-18-31-29(34)27(19-22-10-6-5-7-11-22)32(21-24-12-8-9-13-26(24)30)28(33)20-23-14-16-25(35-2)17-15-23/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34).
What are the key properties of N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 476.59 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133232014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).