2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide

C22H26ClFN2O2S — CID 132671067

IUPAC2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClFN2O2S/c1-3-12-25-22(28)16(2)26(13-17-6-10-20(24)11-7-17)21(27)15-29-14-18-4-8-19(23)9-5-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyVKMQVPWSIZOSSA-UHFFFAOYSA-N
MW436.98 g/mol
LogP4.66
Rot. Bonds10

About 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132671067) has the molecular formula C22H26ClFN2O2S and a molecular weight of 436.98 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132671067
Molecular FormulaC22H26ClFN2O2S
Molecular Weight436.98 g/mol
Exact Mass436.14
IUPAC Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClFN2O2S/c1-3-12-25-22(28)16(2)26(13-17-6-10-20(24)11-7-17)21(27)15-29-14-18-4-8-19(23)9-5-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyVKMQVPWSIZOSSA-UHFFFAOYSA-N
XLogP4.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100575984
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100515140
N-ethyl-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132662707
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100565034
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132674687
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132667059
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100510261
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678071
N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132717132
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516786
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132669586
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132708389

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132671067) is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is VKMQVPWSIZOSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O2S/c1-3-12-25-22(28)16(2)26(13-17-6-10-20(24)11-7-17)21(27)15-29-14-18-4-8-19(23)9-5-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 436.98 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132671067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).