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2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide

C24H30F3N3O4S — CID 132681953

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C24H30F3N3O4S/c1-5-12-28-23(32)18(3)29(15-19-9-6-8-17(2)13-19)22(31)16-30(35(4,33)34)21-11-7-10-20(14-21)24(25,26)27/h6-11,13-14,18H,5,12,15-16H2,1-4H3,(H,28,32)
InChIKeyXHHABTQAPWHJDZ-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.72
Rot. Bonds10

About 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide

2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide (PubChem CID 132681953) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
PubChem CID132681953
Molecular FormulaC24H30F3N3O4S
Molecular Weight513.58 g/mol
Exact Mass513.19
IUPAC Name2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C24H30F3N3O4S/c1-5-12-28-23(32)18(3)29(15-19-9-6-8-17(2)13-19)22(31)16-30(35(4,33)34)21-11-7-10-20(14-21)24(25,26)27/h6-11,13-14,18H,5,12,15-16H2,1-4H3,(H,28,32)
InChIKeyXHHABTQAPWHJDZ-UHFFFAOYSA-N
XLogP3.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide (CID 132681953) is 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?
The InChIKey is XHHABTQAPWHJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O4S/c1-5-12-28-23(32)18(3)29(15-19-9-6-8-17(2)13-19)22(31)16-30(35(4,33)34)21-11-7-10-20(14-21)24(25,26)27/h6-11,13-14,18H,5,12,15-16H2,1-4H3,(H,28,32).
What are the key properties of 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?
2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide has a molecular weight of 513.58 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132681953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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