(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C22H26ClFN2O3 — CID 100564779

IUPAC(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C22H26ClFN2O3/c1-3-4-12-25-22(28)16(2)26(14-17-8-5-6-11-20(17)24)21(27)15-29-19-10-7-9-18(23)13-19/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyXEPSRSZMKFGDFA-MRXNPFEDSA-N
MW420.91 g/mol
LogP4.19
Rot. Bonds10

About (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100564779) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID100564779
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Name(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C22H26ClFN2O3/c1-3-4-12-25-22(28)16(2)26(14-17-8-5-6-11-20(17)24)21(27)15-29-19-10-7-9-18(23)13-19/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyXEPSRSZMKFGDFA-MRXNPFEDSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.19
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

(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100563262
(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
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132708532
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174937
(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100559317
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
CID 100557590
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
CID 133151712
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132947829
2-[[2-(4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132763275
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132708529

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 100564779) is (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is XEPSRSZMKFGDFA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-3-4-12-25-22(28)16(2)26(14-17-8-5-6-11-20(17)24)21(27)15-29-19-10-7-9-18(23)13-19/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)/t16-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 420.91 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100564779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).