(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C23H28ClFN2O3 — CID 100563262

IUPAC(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C23H28ClFN2O3/c1-4-5-12-26-23(29)17(3)27(14-18-8-6-7-9-21(18)25)22(28)15-30-19-10-11-20(24)16(2)13-19/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyFXOGOQJFJIASRQ-KRWDZBQOSA-N
MW434.94 g/mol
LogP4.50
Rot. Bonds10

About (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100563262) has the molecular formula C23H28ClFN2O3 and a molecular weight of 434.94 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID100563262
Molecular FormulaC23H28ClFN2O3
Molecular Weight434.94 g/mol
Exact Mass434.18
IUPAC Name(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C23H28ClFN2O3/c1-4-5-12-26-23(29)17(3)27(14-18-8-6-7-9-21(18)25)22(28)15-30-19-10-11-20(24)16(2)13-19/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,26,29)/t17-/m0/s1
InChIKeyFXOGOQJFJIASRQ-KRWDZBQOSA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 54.50
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-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132947829
2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide
CID 132708479
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564779
(2R)-N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562688
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151676
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618896
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100722840
(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564917
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132721144
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100723367
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100563282
N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132711782

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 100563262) is (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is FXOGOQJFJIASRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClFN2O3/c1-4-5-12-26-23(29)17(3)27(14-18-8-6-7-9-21(18)25)22(28)15-30-19-10-11-20(24)16(2)13-19/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,26,29)/t17-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 434.94 g/mol, XLogP of 4.50, 10 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-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100563262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).