N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine

C23H22Cl2F3NS2 — CID 118509252

IUPACN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine
SMILESC=C(CSC)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C23H22Cl2F3NS2/c1-14-6-16(4-5-17(14)11-29-15(2)12-30-3)18-10-22(31-13-18,23(26,27)28)19-7-20(24)9-21(25)8-19/h4-9,13,29H,2,10-12H2,1,3H3
InChIKeyLVUABKWJJJGOMP-UHFFFAOYSA-N
MW504.47 g/mol
LogP8.20
Rot. Bonds7

About N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine

N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine (PubChem CID 118509252) has the molecular formula C23H22Cl2F3NS2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine.

Molecular Properties

Compound NameN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine
PubChem CID118509252
Molecular FormulaC23H22Cl2F3NS2
Molecular Weight504.47 g/mol
Exact Mass503.05
IUPAC NameN-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine
SMILESC=C(CSC)NCc1ccc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C23H22Cl2F3NS2/c1-14-6-16(4-5-17(14)11-29-15(2)12-30-3)18-10-22(31-13-18,23(26,27)28)19-7-20(24)9-21(25)8-19/h4-9,13,29H,2,10-12H2,1,3H3
InChIKeyLVUABKWJJJGOMP-UHFFFAOYSA-N
XLogP8.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine?
The IUPAC name of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine (CID 118509252) is N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine.
What is the SMILES notation for N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine?
The canonical SMILES for N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine is C=C(CSC)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]-3-methylsulfanylprop-1-en-2-amine?
The InChIKey is LVUABKWJJJGOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3NS2/c1-14-6-16(4-5-17(14)11-29-15(2)12-30-3)18-10-22(31-13-18,23(26,27)28)19-7-20(24)9-21(25)8-19/h4-9,13,29H,2,10-12H2,1,3H3.
What are the key properties of N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine?
N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine has a molecular weight of 504.47 g/mol, XLogP of 8.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-methylsulfanylprop-1-en-2-amine is sourced from PubChem (CID 118509252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).