3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide

C23H26F2N2O3S — CID 71929726

IUPAC3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
SMILESCc1ccc(N(C(=O)CCN(C)Cc2ccc(F)cc2F)C2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H26F2N2O3S/c1-16-4-7-20(12-17(16)2)27(21-9-11-31(29,30)15-21)23(28)8-10-26(3)14-18-5-6-19(24)13-22(18)25/h4-7,9,11-13,21H,8,10,14-15H2,1-3H3
InChIKeyCCSYAEXELYXIMN-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.75
Rot. Bonds7

About 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide

3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide (PubChem CID 71929726) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
PubChem CID71929726
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
SMILESCc1ccc(N(C(=O)CCN(C)Cc2ccc(F)cc2F)C2C=CS(=O)(=O)C2)cc1C
InChIInChI=1S/C23H26F2N2O3S/c1-16-4-7-20(12-17(16)2)27(21-9-11-31(29,30)15-21)23(28)8-10-26(3)14-18-5-6-19(24)13-22(18)25/h4-7,9,11-13,21H,8,10,14-15H2,1-3H3
InChIKeyCCSYAEXELYXIMN-UHFFFAOYSA-N
XLogP3.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide (CID 71929726) is 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide is Cc1ccc(N(C(=O)CCN(C)Cc2ccc(F)cc2F)C2C=CS(=O)(=O)C2)cc1C.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
The InChIKey is CCSYAEXELYXIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-16-4-7-20(12-17(16)2)27(21-9-11-31(29,30)15-21)23(28)8-10-26(3)14-18-5-6-19(24)13-22(18)25/h4-7,9,11-13,21H,8,10,14-15H2,1-3H3.
What are the key properties of 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide?
3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide has a molecular weight of 448.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide is sourced from PubChem (CID 71929726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).