N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid

C26H24F6N4O8S — CID 87906900

IUPACN-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NC(=O)C(F)(F)F)[nH]2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F3N4O6S.C2HF3O2/c1-36-18-8-7-15(10-19(18)37-2)17-12-28-22(29-17)16(30-23(33)24(25,26)27)9-13-3-5-14(6-4-13)20-11-21(32)31-38(20,34)35;3-2(4,5)1(6)7/h3-8,10,12,16,20H,9,11H2,1-2H3,(H,28,29)(H,30,33)(H,31,32);(H,6,7)
InChIKeyCPUNOGBISONUPP-UHFFFAOYSA-N
MW666.55 g/mol
LogP3.58
Rot. Bonds8

About N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid

N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 87906900) has the molecular formula C26H24F6N4O8S and a molecular weight of 666.55 g/mol. Its IUPAC name is N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID87906900
Molecular FormulaC26H24F6N4O8S
Molecular Weight666.55 g/mol
Exact Mass666.12
IUPAC NameN-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NC(=O)C(F)(F)F)[nH]2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23F3N4O6S.C2HF3O2/c1-36-18-8-7-15(10-19(18)37-2)17-12-28-22(29-17)16(30-23(33)24(25,26)27)9-13-3-5-14(6-4-13)20-11-21(32)31-38(20,34)35;3-2(4,5)1(6)7/h3-8,10,12,16,20H,9,11H2,1-2H3,(H,28,29)(H,30,33)(H,31,32);(H,6,7)
InChIKeyCPUNOGBISONUPP-UHFFFAOYSA-N
XLogP3.58
TPSA176.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.55
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (CID 87906900) is N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NC(=O)C(F)(F)F)[nH]2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CPUNOGBISONUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O6S.C2HF3O2/c1-36-18-8-7-15(10-19(18)37-2)17-12-28-22(29-17)16(30-23(33)24(25,26)27)9-13-3-5-14(6-4-13)20-11-21(32)31-38(20,34)35;3-2(4,5)1(6)7/h3-8,10,12,16,20H,9,11H2,1-2H3,(H,28,29)(H,30,33)(H,31,32);(H,6,7).
What are the key properties of N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 666.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87906900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).