N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide

C25H32F3N3O4S — CID 132732939

IUPACN-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H32F3N3O4S/c1-4-5-15-29-24(33)19(2)30(16-14-20-10-7-6-8-11-20)23(32)18-31(36(3,34)35)22-13-9-12-21(17-22)25(26,27)28/h6-13,17,19H,4-5,14-16,18H2,1-3H3,(H,29,33)
InChIKeyXACWBBQMEOXZHU-UHFFFAOYSA-N
MW527.61 g/mol
LogP3.85
Rot. Bonds12

About N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide

N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132732939) has the molecular formula C25H32F3N3O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132732939
Molecular FormulaC25H32F3N3O4S
Molecular Weight527.61 g/mol
Exact Mass527.21
IUPAC NameN-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H32F3N3O4S/c1-4-5-15-29-24(33)19(2)30(16-14-20-10-7-6-8-11-20)23(32)18-31(36(3,34)35)22-13-9-12-21(17-22)25(26,27)28/h6-13,17,19H,4-5,14-16,18H2,1-3H3,(H,29,33)
InChIKeyXACWBBQMEOXZHU-UHFFFAOYSA-N
XLogP3.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.85
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

2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
CID 132729137
(2R)-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631012
2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132693955
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 132686370
2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 132681953
N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133153201
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132726361
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132944035
(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100538994
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
(2S)-2-[(3-methoxyphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 100518996

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide (CID 132732939) is N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is XACWBBQMEOXZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4S/c1-4-5-15-29-24(33)19(2)30(16-14-20-10-7-6-8-11-20)23(32)18-31(36(3,34)35)22-13-9-12-21(17-22)25(26,27)28/h6-13,17,19H,4-5,14-16,18H2,1-3H3,(H,29,33).
What are the key properties of N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide?
N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 527.61 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132732939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).