N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide

C28H29Cl2FN2O3 — CID 133194181

IUPACN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C28H29Cl2FN2O3/c1-28(2,3)32-27(35)25(16-19-8-5-4-6-9-19)33(17-22-23(29)10-7-11-24(22)30)26(34)18-36-21-14-12-20(31)13-15-21/h4-15,25H,16-18H2,1-3H3,(H,32,35)
InChIKeyFYGOQLHIOVDZLI-UHFFFAOYSA-N
MW531.46 g/mol
LogP6.07
Rot. Bonds9

About N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133194181) has the molecular formula C28H29Cl2FN2O3 and a molecular weight of 531.46 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133194181
Molecular FormulaC28H29Cl2FN2O3
Molecular Weight531.46 g/mol
Exact Mass530.15
IUPAC NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C28H29Cl2FN2O3/c1-28(2,3)32-27(35)25(16-19-8-5-4-6-9-19)33(17-22-23(29)10-7-11-24(22)30)26(34)18-36-21-14-12-20(31)13-15-21/h4-15,25H,16-18H2,1-3H3,(H,32,35)
InChIKeyFYGOQLHIOVDZLI-UHFFFAOYSA-N
XLogP6.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133194179
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133193231
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705947
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133194100
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133147746
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133148368
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133194185
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621364
2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621034
(2S)-N-butyl-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100704101
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212525

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide (CID 133194181) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is FYGOQLHIOVDZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O3/c1-28(2,3)32-27(35)25(16-19-8-5-4-6-9-19)33(17-22-23(29)10-7-11-24(22)30)26(34)18-36-21-14-12-20(31)13-15-21/h4-15,25H,16-18H2,1-3H3,(H,32,35).
What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 531.46 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133194181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).