2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide

C19H18F4N2O4S — CID 159418025

IUPAC2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
SMILESCc1ccc(N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C19H18F4N2O4S/c1-12-3-7-15(8-4-12)25(30(2,28)29)11-14-6-5-13(9-16(14)20)17(26)10-24-18(27)19(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,27)
InChIKeyMJPYFTVLLOISRR-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.96
Rot. Bonds7

About 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide

2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide (PubChem CID 159418025) has the molecular formula C19H18F4N2O4S and a molecular weight of 446.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
PubChem CID159418025
Molecular FormulaC19H18F4N2O4S
Molecular Weight446.42 g/mol
Exact Mass446.09
IUPAC Name2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
SMILESCc1ccc(N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C19H18F4N2O4S/c1-12-3-7-15(8-4-12)25(30(2,28)29)11-14-6-5-13(9-16(14)20)17(26)10-24-18(27)19(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,27)
InChIKeyMJPYFTVLLOISRR-UHFFFAOYSA-N
XLogP2.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[2-[3-fluoro-4-[(2-fluoro-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 158981666
CID 145238312
CID 145238312
CID 145239090
CID 145239090
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 158288790
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[[N-methylsulfonyl-2-(trifluoromethyl)anilino]methyl]phenyl]-2-oxoethyl]acetamide
CID 160841653
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[(3-methoxy-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 161109242
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2-difluoroacetamide
CID 161085924
N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2-difluoroacetamide;N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]methanesulfonamide
CID 159773578
N,N-dimethyl-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 23912821

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide (CID 159418025) is 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide is Cc1ccc(N(Cc2ccc(C(=O)CNC(=O)C(F)(F)F)cc2F)S(C)(=O)=O)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
The InChIKey is MJPYFTVLLOISRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4S/c1-12-3-7-15(8-4-12)25(30(2,28)29)11-14-6-5-13(9-16(14)20)17(26)10-24-18(27)19(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,27).
What are the key properties of 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide?
2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide has a molecular weight of 446.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 159418025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).