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

C27H34BrFN2O3 — CID 133174700

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C27H34BrFN2O3/c1-18(2)20-13-14-25(23(28)15-20)34-17-26(32)31(16-21-9-7-8-12-24(21)29)19(3)27(33)30-22-10-5-4-6-11-22/h7-9,12-15,18-19,22H,4-6,10-11,16-17H2,1-3H3,(H,30,33)
InChIKeyATVFLJWDTDYOQJ-UHFFFAOYSA-N
MW533.48 g/mol
LogP5.96
Rot. Bonds9

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

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 133174700) has the molecular formula C27H34BrFN2O3 and a molecular weight of 533.48 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID133174700
Molecular FormulaC27H34BrFN2O3
Molecular Weight533.48 g/mol
Exact Mass532.17
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)c(Br)c1
InChIInChI=1S/C27H34BrFN2O3/c1-18(2)20-13-14-25(23(28)15-20)34-17-26(32)31(16-21-9-7-8-12-24(21)29)19(3)27(33)30-22-10-5-4-6-11-22/h7-9,12-15,18-19,22H,4-6,10-11,16-17H2,1-3H3,(H,30,33)
InChIKeyATVFLJWDTDYOQJ-UHFFFAOYSA-N
XLogP5.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174691
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133255568
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 133174742
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 100558210
2-[[2-(4-bromophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174873
N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]propanamide
CID 133174875
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619693
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100619711
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100558101
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100646860
(2S)-N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559346
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610070

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 133174700) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is ATVFLJWDTDYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrFN2O3/c1-18(2)20-13-14-25(23(28)15-20)34-17-26(32)31(16-21-9-7-8-12-24(21)29)19(3)27(33)30-22-10-5-4-6-11-22/h7-9,12-15,18-19,22H,4-6,10-11,16-17H2,1-3H3,(H,30,33).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 533.48 g/mol, XLogP of 5.96, 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-cyclohexylpropanamide is sourced from PubChem (CID 133174700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).