N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide

C22H20Cl2F3NOS — CID 118498551

IUPACN-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H20Cl2F3NOS/c1-3-20(29)28-13(2)14-4-6-15(7-5-14)16-11-21(30-12-16,22(25,26)27)17-8-18(23)10-19(24)9-17/h4-10,12-13H,3,11H2,1-2H3,(H,28,29)/t13-,21?/m0/s1
InChIKeyMHJIVAYBWGQGHN-JRTLGTJJSA-N
MW474.38 g/mol
LogP7.52
Rot. Bonds5

About N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide

N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide (PubChem CID 118498551) has the molecular formula C22H20Cl2F3NOS and a molecular weight of 474.38 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide
PubChem CID118498551
Molecular FormulaC22H20Cl2F3NOS
Molecular Weight474.38 g/mol
Exact Mass473.06
IUPAC NameN-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide
SMILESCCC(=O)N[C@@H](C)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H20Cl2F3NOS/c1-3-20(29)28-13(2)14-4-6-15(7-5-14)16-11-21(30-12-16,22(25,26)27)17-8-18(23)10-19(24)9-17/h4-10,12-13H,3,11H2,1-2H3,(H,28,29)/t13-,21?/m0/s1
InChIKeyMHJIVAYBWGQGHN-JRTLGTJJSA-N
XLogP7.52
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 ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746
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-Chloro-4-fluorophenyl)methyl]-3-{[(2-fluorophenyl)methyl]sulfanyl}propanamide
CID 5053575
N-[[2-chloro-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3-methylsulfanylpropanamide
CID 134221924
N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134222221
N-[1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)ethyl]acetamide
CID 176438270
N-benzyl-2-[(3-chlorobenzyl)thio]acetamide
CID 875647
3-[(3-chlorophenyl)methylsulfonyl]-N-[(4-ethylphenyl)methyl]propanamide
CID 4139317
3-{[(3-Chlorophenyl)methyl]sulfanyl}-N-[(4-fluorophenyl)methyl]propanamide
CID 4083154
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,4-dithiane-2-carboxamide
CID 72152294

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide?
The IUPAC name of N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide (CID 118498551) is N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide?
The canonical SMILES for N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide is CCC(=O)N[C@@H](C)c1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide?
The InChIKey is MHJIVAYBWGQGHN-JRTLGTJJSA-N. The full InChI is InChI=1S/C22H20Cl2F3NOS/c1-3-20(29)28-13(2)14-4-6-15(7-5-14)16-11-21(30-12-16,22(25,26)27)17-8-18(23)10-19(24)9-17/h4-10,12-13H,3,11H2,1-2H3,(H,28,29)/t13-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide?
N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide has a molecular weight of 474.38 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 118498551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).