2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C24H30BrFN2O3 — CID 133255568

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C24H30BrFN2O3/c1-15(2)18-10-11-22(20(25)12-18)31-14-23(29)28(17(5)24(30)27-16(3)4)13-19-8-6-7-9-21(19)26/h6-12,15-17H,13-14H2,1-5H3,(H,27,30)
InChIKeyFSDGRGSXSMLLLO-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.03
Rot. Bonds9

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133255568) has the molecular formula C24H30BrFN2O3 and a molecular weight of 493.42 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID133255568
Molecular FormulaC24H30BrFN2O3
Molecular Weight493.42 g/mol
Exact Mass492.14
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C24H30BrFN2O3/c1-15(2)18-10-11-22(20(25)12-18)31-14-23(29)28(17(5)24(30)27-16(3)4)13-19-8-6-7-9-21(19)26/h6-12,15-17H,13-14H2,1-5H3,(H,27,30)
InChIKeyFSDGRGSXSMLLLO-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174700
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133195022
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194382
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719323
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100630378
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132617538
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145707
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133236106
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685596
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150632
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680320
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100674435

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 133255568) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is FSDGRGSXSMLLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrFN2O3/c1-15(2)18-10-11-22(20(25)12-18)31-14-23(29)28(17(5)24(30)27-16(3)4)13-19-8-6-7-9-21(19)26/h6-12,15-17H,13-14H2,1-5H3,(H,27,30).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 493.42 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133255568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).