2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H30BrFN2O3 — CID 133262570

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)C)ccc1Br
InChIInChI=1S/C28H30BrFN2O3/c1-19(2)31-28(34)26(16-21-9-5-4-6-10-21)32(17-22-11-7-8-12-25(22)30)27(33)18-35-23-13-14-24(29)20(3)15-23/h4-15,19,26H,16-18H2,1-3H3,(H,31,34)
InChIKeyQWLSDFMKNBNIIN-UHFFFAOYSA-N
MW541.46 g/mol
LogP5.44
Rot. Bonds10

About 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133262570) has the molecular formula C28H30BrFN2O3 and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133262570
Molecular FormulaC28H30BrFN2O3
Molecular Weight541.46 g/mol
Exact Mass540.14
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)C)ccc1Br
InChIInChI=1S/C28H30BrFN2O3/c1-19(2)31-28(34)26(16-21-9-5-4-6-10-21)32(17-22-11-7-8-12-25(22)30)27(33)18-35-23-13-14-24(29)20(3)15-23/h4-15,19,26H,16-18H2,1-3H3,(H,31,34)
InChIKeyQWLSDFMKNBNIIN-UHFFFAOYSA-N
XLogP5.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234077
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150626
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257846
2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262645
(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512010
2-[[2-(4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262338
2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262340
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151122
(2S)-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511520
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227316
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172441
(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133262570) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cc(OCC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)C)ccc1Br.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is QWLSDFMKNBNIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN2O3/c1-19(2)31-28(34)26(16-21-9-5-4-6-10-21)32(17-22-11-7-8-12-25(22)30)27(33)18-35-23-13-14-24(29)20(3)15-23/h4-15,19,26H,16-18H2,1-3H3,(H,31,34).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 541.46 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133262570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).