N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide

C22H20Cl2F3NOS — CID 118498726

IUPACN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H20Cl2F3NOS/c1-3-20(29)28-11-15-5-4-14(6-13(15)2)16-10-21(30-12-16,22(25,26)27)17-7-18(23)9-19(24)8-17/h4-9,12H,3,10-11H2,1-2H3,(H,28,29)
InChIKeySECYHMLTNRFBLJ-UHFFFAOYSA-N
MW474.38 g/mol
LogP7.26
Rot. Bonds5

About N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide

N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide (PubChem CID 118498726) has the molecular formula C22H20Cl2F3NOS and a molecular weight of 474.38 g/mol. Its IUPAC name is N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide
PubChem CID118498726
Molecular FormulaC22H20Cl2F3NOS
Molecular Weight474.38 g/mol
Exact Mass473.06
IUPAC NameN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C22H20Cl2F3NOS/c1-3-20(29)28-11-15-5-4-14(6-13(15)2)16-10-21(30-12-16,22(25,26)27)17-7-18(23)9-19(24)8-17/h4-9,12H,3,10-11H2,1-2H3,(H,28,29)
InChIKeySECYHMLTNRFBLJ-UHFFFAOYSA-N
XLogP7.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.38
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-methylphenyl)methyl]sulfanyl}propanamide
CID 4086398
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 5057437
N-[2-(3-Chloro-benzylsulfanyl)-ethyl]-2,6-bis-trifluoromethyl-benzamide
CID 46868518
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2,6-dimethylbenzamide
CID 46868519
N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
CID 134221924
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
CID 134221950
N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2,2-dimethylpropanamide
CID 134222023
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide
CID 134222220
N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134222221
3-{[(3-Chlorophenyl)methyl]sulfanyl}-N-[(4-fluorophenyl)methyl]propanamide
CID 4083154
4-[(Z)-3-(3,5-dichloro-phenyl)-4,4,4-trifluoro-but-2-enoyl]-2-methyl-N-thietan-3-yl-benzamide
CID 67382267
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methyl-N-(thietan-3-yl)benzamide
CID 67382269

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide?
The IUPAC name of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide (CID 118498726) is N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide is CCC(=O)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide?
The InChIKey is SECYHMLTNRFBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3NOS/c1-3-20(29)28-11-15-5-4-14(6-13(15)2)16-10-21(30-12-16,22(25,26)27)17-7-18(23)9-19(24)8-17/h4-9,12H,3,10-11H2,1-2H3,(H,28,29).
What are the key properties of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide?
N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide has a molecular weight of 474.38 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propanamide is sourced from PubChem (CID 118498726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).