(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C28H30F2N2O3 — CID 100652054

IUPAC(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1F
InChIInChI=1S/C28H30F2N2O3/c1-2-3-17-31-28(34)25(18-21-11-5-4-6-12-21)32(19-22-13-7-8-14-23(22)29)27(33)20-35-26-16-10-9-15-24(26)30/h4-16,25H,2-3,17-20H2,1H3,(H,31,34)/t25-/m0/s1
InChIKeyCLAAVQUJRDFPMQ-VWLOTQADSA-N
MW480.56 g/mol
LogP4.90
Rot. Bonds12

About (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100652054) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100652054
Molecular FormulaC28H30F2N2O3
Molecular Weight480.56 g/mol
Exact Mass480.22
IUPAC Name(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1F
InChIInChI=1S/C28H30F2N2O3/c1-2-3-17-31-28(34)25(18-21-11-5-4-6-12-21)32(19-22-13-7-8-14-23(22)29)27(33)20-35-26-16-10-9-15-24(26)30/h4-16,25H,2-3,17-20H2,1H3,(H,31,34)/t25-/m0/s1
InChIKeyCLAAVQUJRDFPMQ-VWLOTQADSA-N
XLogP4.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.90
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

2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172531
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
2-[[2-(2-fluorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614356
N-butyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231988
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231989
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100651965
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-butylpropanamide
CID 132703567
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-3-phenylpropanamide
CID 133232014
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642387
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642376
N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133152979

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100652054) is (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1F.
What is the InChIKey of (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is CLAAVQUJRDFPMQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30F2N2O3/c1-2-3-17-31-28(34)25(18-21-11-5-4-6-12-21)32(19-22-13-7-8-14-23(22)29)27(33)20-35-26-16-10-9-15-24(26)30/h4-16,25H,2-3,17-20H2,1H3,(H,31,34)/t25-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 480.56 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100652054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).