2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C23H27BrClFN2O3 — CID 132729205

IUPAC2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C23H27BrClFN2O3/c1-4-20(23(30)27-12-15(2)3)28(13-16-5-8-18(26)9-6-16)22(29)14-31-21-10-7-17(24)11-19(21)25/h5-11,15,20H,4,12-14H2,1-3H3,(H,27,30)
InChIKeyFPYBOFNEFOWYHN-UHFFFAOYSA-N
MW513.84 g/mol
LogP5.20
Rot. Bonds10

About 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132729205) has the molecular formula C23H27BrClFN2O3 and a molecular weight of 513.84 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132729205
Molecular FormulaC23H27BrClFN2O3
Molecular Weight513.84 g/mol
Exact Mass512.09
IUPAC Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C23H27BrClFN2O3/c1-4-20(23(30)27-12-15(2)3)28(13-16-5-8-18(26)9-6-16)22(29)14-31-21-10-7-17(24)11-19(21)25/h5-11,15,20H,4,12-14H2,1-3H3,(H,27,30)
InChIKeyFPYBOFNEFOWYHN-UHFFFAOYSA-N
XLogP5.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100713958
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132733629
2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132986177
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677690
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100705292
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132681802
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132720995
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708672
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625653
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581800
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581840
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100560834

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132729205) is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is FPYBOFNEFOWYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrClFN2O3/c1-4-20(23(30)27-12-15(2)3)28(13-16-5-8-18(26)9-6-16)22(29)14-31-21-10-7-17(24)11-19(21)25/h5-11,15,20H,4,12-14H2,1-3H3,(H,27,30).
What are the key properties of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 513.84 g/mol, XLogP of 5.20, 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-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132729205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).