(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide

C22H25BrClFN2O3 — CID 100563282

IUPAC(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C22H25BrClFN2O3/c1-3-4-11-26-22(29)15(2)27(13-16-7-5-6-8-19(16)25)21(28)14-30-20-10-9-17(23)12-18(20)24/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKeyZGNMLFSZQJWAIZ-HNNXBMFYSA-N
MW499.81 g/mol
LogP4.95
Rot. Bonds10

About (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide

(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100563282) has the molecular formula C22H25BrClFN2O3 and a molecular weight of 499.81 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID100563282
Molecular FormulaC22H25BrClFN2O3
Molecular Weight499.81 g/mol
Exact Mass498.07
IUPAC Name(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C22H25BrClFN2O3/c1-3-4-11-26-22(29)15(2)27(13-16-7-5-6-8-19(16)25)21(28)14-30-20-10-9-17(23)12-18(20)24/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKeyZGNMLFSZQJWAIZ-HNNXBMFYSA-N
XLogP4.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 54.95
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-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132617538
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132678129
(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564917
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132728347
(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100563262
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564779
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100613102
(2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564883
(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-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-propylpropanamide
CID 132675692
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide (CID 100563282) is (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is ZGNMLFSZQJWAIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25BrClFN2O3/c1-3-4-11-26-22(29)15(2)27(13-16-7-5-6-8-19(16)25)21(28)14-30-20-10-9-17(23)12-18(20)24/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,26,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 499.81 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100563282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).