2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide

C21H23Cl2FN2O3 — CID 132672268

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C21H23Cl2FN2O3/c1-13(2)25-21(28)14(3)26(11-15-4-9-18(22)19(23)10-15)20(27)12-29-17-7-5-16(24)6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)
InChIKeyYESXQINCLSCWHA-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.45
Rot. Bonds8

About 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132672268) has the molecular formula C21H23Cl2FN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID132672268
Molecular FormulaC21H23Cl2FN2O3
Molecular Weight441.33 g/mol
Exact Mass440.11
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C21H23Cl2FN2O3/c1-13(2)25-21(28)14(3)26(11-15-4-9-18(22)19(23)10-15)20(27)12-29-17-7-5-16(24)6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)
InChIKeyYESXQINCLSCWHA-UHFFFAOYSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100702556
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]propanamide
CID 100501111
(2S)-2-[(4-fluorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100690597
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132684693
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100704485
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 100584104
2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132662871
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100703510
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 100589927
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100583958
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 132713346
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 100588959

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide (CID 132672268) is 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(F)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is YESXQINCLSCWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O3/c1-13(2)25-21(28)14(3)26(11-15-4-9-18(22)19(23)10-15)20(27)12-29-17-7-5-16(24)6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,25,28).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 441.33 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132672268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).