2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide

C24H29Cl2FN2O2S — CID 132946888

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F
InChIInChI=1S/C24H29Cl2FN2O2S/c1-4-22(24(31)28-12-16(2)3)29(13-17-9-10-19(25)11-20(17)26)23(30)15-32-14-18-7-5-6-8-21(18)27/h5-11,16,22H,4,12-15H2,1-3H3,(H,28,31)
InChIKeyGSXJHADOCDICII-UHFFFAOYSA-N
MW499.48 g/mol
LogP5.95
Rot. Bonds11

About 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132946888) has the molecular formula C24H29Cl2FN2O2S and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132946888
Molecular FormulaC24H29Cl2FN2O2S
Molecular Weight499.48 g/mol
Exact Mass498.13
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F
InChIInChI=1S/C24H29Cl2FN2O2S/c1-4-22(24(31)28-12-16(2)3)29(13-17-9-10-19(25)11-20(17)26)23(30)15-32-14-18-7-5-6-8-21(18)27/h5-11,16,22H,4,12-15H2,1-3H3,(H,28,31)
InChIKeyGSXJHADOCDICII-UHFFFAOYSA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132946899
2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132738517
2-[(2-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132671077
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132725421
(2R)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515077
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100717012
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132682884
2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132719834
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132676899

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132946888) is 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1F.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is GSXJHADOCDICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2FN2O2S/c1-4-22(24(31)28-12-16(2)3)29(13-17-9-10-19(25)11-20(17)26)23(30)15-32-14-18-7-5-6-8-21(18)27/h5-11,16,22H,4,12-15H2,1-3H3,(H,28,31).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 499.48 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132946888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).