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

C25H32F3N3O4S — CID 132732923

IUPAC2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H32F3N3O4S/c1-6-21(23(33)29-24(2,3)4)30(16-18-11-8-7-9-12-18)22(32)17-31(36(5,34)35)20-14-10-13-19(15-20)25(26,27)28/h7-15,21H,6,16-17H2,1-5H3,(H,29,33)
InChIKeyXIKSAFMCBZYIAE-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.19
Rot. Bonds9

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

2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide (PubChem CID 132732923) has the molecular formula C25H32F3N3O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide
PubChem CID132732923
Molecular FormulaC25H32F3N3O4S
Molecular Weight527.61 g/mol
Exact Mass527.21
IUPAC Name2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H32F3N3O4S/c1-6-21(23(33)29-24(2,3)4)30(16-18-11-8-7-9-12-18)22(32)17-31(36(5,34)35)20-14-10-13-19(15-20)25(26,27)28/h7-15,21H,6,16-17H2,1-5H3,(H,29,33)
InChIKeyXIKSAFMCBZYIAE-UHFFFAOYSA-N
XLogP4.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100538994
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132750909
2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192889
(2R)-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631012
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132750907
2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132747086
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132732946
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132737280
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 125110605
N-tert-butyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132945051
2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
CID 132729137
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132741127

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide (CID 132732923) is 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(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-tert-butylbutanamide?
The InChIKey is XIKSAFMCBZYIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4S/c1-6-21(23(33)29-24(2,3)4)30(16-18-11-8-7-9-12-18)22(32)17-31(36(5,34)35)20-14-10-13-19(15-20)25(26,27)28/h7-15,21H,6,16-17H2,1-5H3,(H,29,33).
What are the key properties of 2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide?
2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide has a molecular weight of 527.61 g/mol, XLogP of 4.19, 9 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-tert-butylbutanamide is sourced from PubChem (CID 132732923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).