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

C31H36F3N3O4S — CID 133153201

IUPACN-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C31H36F3N3O4S/c1-4-5-17-35-30(39)28(19-24-12-7-6-8-13-24)36(21-25-14-9-11-23(2)18-25)29(38)22-37(42(3,40)41)27-16-10-15-26(20-27)31(32,33)34/h6-16,18,20,28H,4-5,17,19,21-22H2,1-3H3,(H,35,39)
InChIKeyWYDJVYIYUIXLFY-UHFFFAOYSA-N
MW603.71 g/mol
LogP5.34
Rot. Bonds13

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

N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133153201) has the molecular formula C31H36F3N3O4S and a molecular weight of 603.71 g/mol. Its IUPAC name is N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
PubChem CID133153201
Molecular FormulaC31H36F3N3O4S
Molecular Weight603.71 g/mol
Exact Mass603.24
IUPAC NameN-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C31H36F3N3O4S/c1-4-5-17-35-30(39)28(19-24-12-7-6-8-13-24)36(21-25-14-9-11-23(2)18-25)29(38)22-37(42(3,40)41)27-16-10-15-26(20-27)31(32,33)34/h6-16,18,20,28H,4-5,17,19,21-22H2,1-3H3,(H,35,39)
InChIKeyWYDJVYIYUIXLFY-UHFFFAOYSA-N
XLogP5.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 55.34
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-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133153372
N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133153162
N-butyl-2-[(3-methoxyphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133204634
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153181
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133153271
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 100579954
N-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153194
2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 132681953
2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
CID 132729137
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622331
N-benzyl-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133152690
(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100594138

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (CID 133153201) is N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is WYDJVYIYUIXLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O4S/c1-4-5-17-35-30(39)28(19-24-12-7-6-8-13-24)36(21-25-14-9-11-23(2)18-25)29(38)22-37(42(3,40)41)27-16-10-15-26(20-27)31(32,33)34/h6-16,18,20,28H,4-5,17,19,21-22H2,1-3H3,(H,35,39).
What are the key properties of N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 603.71 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).