2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide

C23H28BrFN2O2S — CID 133146046

IUPAC2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C23H28BrFN2O2S/c1-16(22(29)26-23(2,3)4)27(13-18-6-5-7-19(24)12-18)21(28)15-30-14-17-8-10-20(25)11-9-17/h5-12,16H,13-15H2,1-4H3,(H,26,29)
InChIKeyLJHIIHOPKKFEFH-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.15
Rot. Bonds8

About 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide

2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146046) has the molecular formula C23H28BrFN2O2S and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
PubChem CID133146046
Molecular FormulaC23H28BrFN2O2S
Molecular Weight495.46 g/mol
Exact Mass494.10
IUPAC Name2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C23H28BrFN2O2S/c1-16(22(29)26-23(2,3)4)27(13-18-6-5-7-19(24)12-18)21(28)15-30-14-17-8-10-20(25)11-9-17/h5-12,16H,13-15H2,1-4H3,(H,26,29)
InChIKeyLJHIIHOPKKFEFH-UHFFFAOYSA-N
XLogP5.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 132708392
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145798
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193033
N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132715886
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710663
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612720
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132711031
2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133220865
2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194744

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide (CID 133146046) is 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is LJHIIHOPKKFEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN2O2S/c1-16(22(29)26-23(2,3)4)27(13-18-6-5-7-19(24)12-18)21(28)15-30-14-17-8-10-20(25)11-9-17/h5-12,16H,13-15H2,1-4H3,(H,26,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 495.46 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).