(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide

C24H25Cl2F3N2O4 — CID 146506558

IUPAC(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide
SMILESCC(C)[C@](C=O)(CC(F)(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2F3N2O4/c1-15(2)23(14-32,13-24(27,28)29)31-22(34)20(10-16-6-4-3-5-7-16)30-21(33)12-35-17-8-9-18(25)19(26)11-17/h3-9,11,14-15,20H,10,12-13H2,1-2H3,(H,30,33)(H,31,34)/t20-,23+/m0/s1
InChIKeyUMNYLHXUCLGACL-NZQKXSOJSA-N
MW533.37 g/mol
LogP4.76
Rot. Bonds11

About (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide

(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide (PubChem CID 146506558) has the molecular formula C24H25Cl2F3N2O4 and a molecular weight of 533.37 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide
PubChem CID146506558
Molecular FormulaC24H25Cl2F3N2O4
Molecular Weight533.37 g/mol
Exact Mass532.11
IUPAC Name(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide
SMILESCC(C)[C@](C=O)(CC(F)(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2F3N2O4/c1-15(2)23(14-32,13-24(27,28)29)31-22(34)20(10-16-6-4-3-5-7-16)30-21(33)12-35-17-8-9-18(25)19(26)11-17/h3-9,11,14-15,20H,10,12-13H2,1-2H3,(H,30,33)(H,31,34)/t20-,23+/m0/s1
InChIKeyUMNYLHXUCLGACL-NZQKXSOJSA-N
XLogP4.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.37
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43360889
N-[(2S)-butan-2-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 95168672
N-hydroxy-2-[[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 71601395
4-[[2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-N-ethyl-2,2-difluoro-5-methyl-3-oxohexanamide
CID 122689601
(2S)-3-(4-chlorophenyl)-2-[[2-(3,5-dichlorophenoxy)acetyl]amino]-N-[(3S)-1,1,3-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
CID 122508336
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
2-[3-(3,4-dichlorophenyl)propanoylamino]-3-phenyl-N-(3,3,3-trifluoropropyl)propanamide
CID 146506540
4-[[2-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 122689509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide (CID 146506558) is (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide is CC(C)[C@](C=O)(CC(F)(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide?
The InChIKey is UMNYLHXUCLGACL-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H25Cl2F3N2O4/c1-15(2)23(14-32,13-24(27,28)29)31-22(34)20(10-16-6-4-3-5-7-16)30-21(33)12-35-17-8-9-18(25)19(26)11-17/h3-9,11,14-15,20H,10,12-13H2,1-2H3,(H,30,33)(H,31,34)/t20-,23+/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide?
(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide has a molecular weight of 533.37 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-3-formyl-4-methylpentan-3-yl]propanamide is sourced from PubChem (CID 146506558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).