2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide

C22H26ClFN2O2S — CID 132611414

IUPAC2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C22H26ClFN2O2S/c1-3-11-25-22(28)16(2)26(13-17-7-6-9-19(23)12-17)21(27)15-29-14-18-8-4-5-10-20(18)24/h4-10,12,16H,3,11,13-15H2,1-2H3,(H,25,28)
InChIKeySXUXPPDBIQEEJS-UHFFFAOYSA-N
MW436.98 g/mol
LogP4.66
Rot. Bonds10

About 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide

2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide (PubChem CID 132611414) has the molecular formula C22H26ClFN2O2S and a molecular weight of 436.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
PubChem CID132611414
Molecular FormulaC22H26ClFN2O2S
Molecular Weight436.98 g/mol
Exact Mass436.14
IUPAC Name2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C22H26ClFN2O2S/c1-3-11-25-22(28)16(2)26(13-17-7-6-9-19(23)12-17)21(27)15-29-14-18-8-4-5-10-20(18)24/h4-10,12,16H,3,11,13-15H2,1-2H3,(H,25,28)
InChIKeySXUXPPDBIQEEJS-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

N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258968
N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132717132
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669782
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133150631
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133192107
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571809
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678068
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100621752
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132613453
2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132947532
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133258031
2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132614588

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide (CID 132611414) is 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccccc1F.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
The InChIKey is SXUXPPDBIQEEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O2S/c1-3-11-25-22(28)16(2)26(13-17-7-6-9-19(23)12-17)21(27)15-29-14-18-8-4-5-10-20(18)24/h4-10,12,16H,3,11,13-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide?
2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]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-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132611414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).