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

C24H28ClFN2O2S — CID 132614429

IUPAC2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C24H28ClFN2O2S/c1-17(24(30)27-21-7-3-4-8-21)28(14-18-10-12-20(25)13-11-18)23(29)16-31-15-19-6-2-5-9-22(19)26/h2,5-6,9-13,17,21H,3-4,7-8,14-16H2,1H3,(H,27,30)
InChIKeyOQENJHDKQTXBMS-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.19
Rot. Bonds9

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

2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 132614429) has the molecular formula C24H28ClFN2O2S and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
PubChem CID132614429
Molecular FormulaC24H28ClFN2O2S
Molecular Weight463.02 g/mol
Exact Mass462.15
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C24H28ClFN2O2S/c1-17(24(30)27-21-7-3-4-8-21)28(14-18-10-12-20(25)13-11-18)23(29)16-31-15-19-6-2-5-9-22(19)26/h2,5-6,9-13,17,21H,3-4,7-8,14-16H2,1H3,(H,27,30)
InChIKeyOQENJHDKQTXBMS-UHFFFAOYSA-N
XLogP5.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.19
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-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 133175551
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132613820
2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132615881
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508335
(2R)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559239
N-cyclohexyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132620768
N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132717132
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615846
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100557416
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100568776
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198501

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide (CID 132614429) is 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1F.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is OQENJHDKQTXBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O2S/c1-17(24(30)27-21-7-3-4-8-21)28(14-18-10-12-20(25)13-11-18)23(29)16-31-15-19-6-2-5-9-22(19)26/h2,5-6,9-13,17,21H,3-4,7-8,14-16H2,1H3,(H,27,30).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 463.02 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132614429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).