2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide

C25H30BrFN2O2S — CID 133175551

IUPAC2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C25H30BrFN2O2S/c1-18(25(31)28-22-8-3-2-4-9-22)29(15-19-11-13-21(26)14-12-19)24(30)17-32-16-20-7-5-6-10-23(20)27/h5-7,10-14,18,22H,2-4,8-9,15-17H2,1H3,(H,28,31)
InChIKeyFZDIOEOHIXMRLW-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.69
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide

2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175551) has the molecular formula C25H30BrFN2O2S and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133175551
Molecular FormulaC25H30BrFN2O2S
Molecular Weight521.50 g/mol
Exact Mass520.12
IUPAC Name2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C25H30BrFN2O2S/c1-18(25(31)28-22-8-3-2-4-9-22)29(15-19-11-13-21(26)14-12-19)24(30)17-32-16-20-7-5-6-10-23(20)27/h5-7,10-14,18,22H,2-4,8-9,15-17H2,1H3,(H,28,31)
InChIKeyFZDIOEOHIXMRLW-UHFFFAOYSA-N
XLogP5.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132616284
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132614429
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132619785
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132613820
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132615100
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100568776
(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548638
2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132615881
(2R)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100560264
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexylpropanamide
CID 100565715
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132612351
(2R)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559239

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide (CID 133175551) is 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is FZDIOEOHIXMRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN2O2S/c1-18(25(31)28-22-8-3-2-4-9-22)29(15-19-11-13-21(26)14-12-19)24(30)17-32-16-20-7-5-6-10-23(20)27/h5-7,10-14,18,22H,2-4,8-9,15-17H2,1H3,(H,28,31).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide?
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 521.50 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).