2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide

C24H30F3N3O4S — CID 132729137

IUPAC2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C24H30F3N3O4S/c1-4-5-14-28-23(32)18(2)29(16-19-10-7-6-8-11-19)22(31)17-30(35(3,33)34)21-13-9-12-20(15-21)24(25,26)27/h6-13,15,18H,4-5,14,16-17H2,1-3H3,(H,28,32)
InChIKeyLKMTYUDAXVJXNQ-UHFFFAOYSA-N
MW513.58 g/mol
LogP3.81
Rot. Bonds11

About 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide

2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide (PubChem CID 132729137) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
PubChem CID132729137
Molecular FormulaC24H30F3N3O4S
Molecular Weight513.58 g/mol
Exact Mass513.19
IUPAC Name2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C24H30F3N3O4S/c1-4-5-14-28-23(32)18(2)29(16-19-10-7-6-8-11-19)22(31)17-30(35(3,33)34)21-13-9-12-20(15-21)24(25,26)27/h6-13,15,18H,4-5,14,16-17H2,1-3H3,(H,28,32)
InChIKeyLKMTYUDAXVJXNQ-UHFFFAOYSA-N
XLogP3.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
CID 132732939
2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 132681953
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132715625
(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100538994
N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133153201
(2S)-2-[(3-methoxyphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100518996
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551967
N-butyl-2-[(3-methoxyphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133204634
N-benzyl-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133152690
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 100579954
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100557216
(2R)-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100686221

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide (CID 132729137) is 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide?
The InChIKey is LKMTYUDAXVJXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O4S/c1-4-5-14-28-23(32)18(2)29(16-19-10-7-6-8-11-19)22(31)17-30(35(3,33)34)21-13-9-12-20(15-21)24(25,26)27/h6-13,15,18H,4-5,14,16-17H2,1-3H3,(H,28,32).
What are the key properties of 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide?
2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide has a molecular weight of 513.58 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132729137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).