N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C23H26Cl2F3N3O4S — CID 132690963

IUPACN-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C23H26Cl2F3N3O4S/c1-15(22(33)29-2)30(14-16-9-10-18(24)13-20(16)25)21(32)8-5-11-31(36(3,34)35)19-7-4-6-17(12-19)23(26,27)28/h4,6-7,9-10,12-13,15H,5,8,11,14H2,1-3H3,(H,29,33)
InChIKeyPVDSWSSIQCXXNJ-UHFFFAOYSA-N
MW568.45 g/mol
LogP4.72
Rot. Bonds10

About N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 132690963) has the molecular formula C23H26Cl2F3N3O4S and a molecular weight of 568.45 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID132690963
Molecular FormulaC23H26Cl2F3N3O4S
Molecular Weight568.45 g/mol
Exact Mass567.10
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C23H26Cl2F3N3O4S/c1-15(22(33)29-2)30(14-16-9-10-18(24)13-20(16)25)21(32)8-5-11-31(36(3,34)35)19-7-4-6-17(12-19)23(26,27)28/h4,6-7,9-10,12-13,15H,5,8,11,14H2,1-3H3,(H,29,33)
InChIKeyPVDSWSSIQCXXNJ-UHFFFAOYSA-N
XLogP4.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502543
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125080054
N-benzyl-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100567212
N-[(2,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133173875
N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132682289
N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132744683
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132681967
N-[(2-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194465
N-[(2,4-dichlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132684803
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125094247
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100557216
N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132684559

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 132690963) is N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is PVDSWSSIQCXXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2F3N3O4S/c1-15(22(33)29-2)30(14-16-9-10-18(24)13-20(16)25)21(32)8-5-11-31(36(3,34)35)19-7-4-6-17(12-19)23(26,27)28/h4,6-7,9-10,12-13,15H,5,8,11,14H2,1-3H3,(H,29,33).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 568.45 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 132690963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).