2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

C21H22Cl3FN2O2 — CID 132676000

IUPAC2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22Cl3FN2O2/c1-3-9-26-21(29)13(2)27(12-14-7-8-15(22)10-18(14)24)20(28)11-16-17(23)5-4-6-19(16)25/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,26,29)
InChIKeyIVJUPAJTMPNDKR-UHFFFAOYSA-N
MW459.78 g/mol
LogP5.27
Rot. Bonds8

About 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132676000) has the molecular formula C21H22Cl3FN2O2 and a molecular weight of 459.78 g/mol. Its IUPAC name is 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132676000
Molecular FormulaC21H22Cl3FN2O2
Molecular Weight459.78 g/mol
Exact Mass458.07
IUPAC Name2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H22Cl3FN2O2/c1-3-9-26-21(29)13(2)27(12-14-7-8-15(22)10-18(14)24)20(28)11-16-17(23)5-4-6-19(16)25/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,26,29)
InChIKeyIVJUPAJTMPNDKR-UHFFFAOYSA-N
XLogP5.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.78
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132723380
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675999
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propylpropanamide
CID 132667697
N-[(2,4-dichlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132654104
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132763365
2-[3-(2-chlorophenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132675484
(2R)-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100516357
2-[(2,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-ethylpropanamide
CID 132663914
2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 132666560
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132682884
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100603912
2-[[2-(2-chlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132668230

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 132676000) is 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is IVJUPAJTMPNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3FN2O2/c1-3-9-26-21(29)13(2)27(12-14-7-8-15(22)10-18(14)24)20(28)11-16-17(23)5-4-6-19(16)25/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,26,29).
What are the key properties of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 459.78 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132676000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).