2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide

C26H27FN2O2S — CID 132612809

IUPAC2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C26H27FN2O2S/c1-19-8-14-23(15-9-19)32-18-25(30)29(17-21-10-12-22(27)13-11-21)24(26(31)28-2)16-20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,28,31)
InChIKeyHLWVQTCTUFUJOB-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.61
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132612809) has the molecular formula C26H27FN2O2S and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132612809
Molecular FormulaC26H27FN2O2S
Molecular Weight450.58 g/mol
Exact Mass450.18
IUPAC Name2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1
InChIInChI=1S/C26H27FN2O2S/c1-19-8-14-23(15-9-19)32-18-25(30)29(17-21-10-12-22(27)13-11-21)24(26(31)28-2)16-20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,28,31)
InChIKeyHLWVQTCTUFUJOB-UHFFFAOYSA-N
XLogP4.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133248846
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-methyl-3-phenylpropanamide
CID 132947663
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700604
2-[(4-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132614152
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132617396
(2S)-N-methyl-2-[(4-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100683038
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614635
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132616909
(2S)-N-methyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100682890
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674314
2-[acetyl-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 133215029
2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132947642

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide (CID 132612809) is 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(C)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is HLWVQTCTUFUJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2S/c1-19-8-14-23(15-9-19)32-18-25(30)29(17-21-10-12-22(27)13-11-21)24(26(31)28-2)16-20-6-4-3-5-7-20/h3-15,24H,16-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 450.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132612809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).