N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide

C26H24Cl2F3N3O2S — CID 118112565

IUPACN-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C26H24Cl2F3N3O2S/c27-20-5-4-18(22(28)14-20)15-32-25(36)23-7-6-21(37-23)16-33-8-10-34(11-9-33)24(35)13-17-2-1-3-19(12-17)26(29,30)31/h1-7,12,14H,8-11,13,15-16H2,(H,32,36)
InChIKeyYEFWOLQJGUWVOT-UHFFFAOYSA-N
MW570.46 g/mol
LogP5.89
Rot. Bonds7

About N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide

N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112565) has the molecular formula C26H24Cl2F3N3O2S and a molecular weight of 570.46 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112565
Molecular FormulaC26H24Cl2F3N3O2S
Molecular Weight570.46 g/mol
Exact Mass569.09
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C26H24Cl2F3N3O2S/c27-20-5-4-18(22(28)14-20)15-32-25(36)23-7-6-21(37-23)16-33-8-10-34(11-9-33)24(35)13-17-2-1-3-19(12-17)26(29,30)31/h1-7,12,14H,8-11,13,15-16H2,(H,32,36)
InChIKeyYEFWOLQJGUWVOT-UHFFFAOYSA-N
XLogP5.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.46
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide 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-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112565) is N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is YEFWOLQJGUWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F3N3O2S/c27-20-5-4-18(22(28)14-20)15-32-25(36)23-7-6-21(37-23)16-33-8-10-34(11-9-33)24(35)13-17-2-1-3-19(12-17)26(29,30)31/h1-7,12,14H,8-11,13,15-16H2,(H,32,36).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 570.46 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).