5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

About 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159655244) has the molecular formula C27H22ClF3N4O6S and a molecular weight of 623.01 g/mol. Its IUPAC name is 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID	159655244
Molecular Formula	C27H22ClF3N4O6S
Molecular Weight	623.01 g/mol
Exact Mass	622.09
IUPAC Name	5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILES	CC(Oc1cccc(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1)C1=NCCN1.O=C(O)C(F)(F)F
InChI	InChI=1S/C25H21ClN4O4S.C2HF3O2/c1-14(22-27-10-11-28-22)34-16-5-2-4-15(12-16)13-30-24(32)17-6-3-7-18(21(17)25(30)33)29-23(31)19-8-9-20(26)35-19;3-2(4,5)1(6)7/h2-9,12,14H,10-11,13H2,1H3,(H,27,28)(H,29,31);(H,6,7)
InChIKey	FPRMXTOHDJYWKB-UHFFFAOYSA-N
XLogP	4.85
TPSA	137.40 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.01
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 159655244) is 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(Oc1cccc(CN2C(=O)c3cccc(NC(=O)c4ccc(Cl)s4)c3C2=O)c1)C1=NCCN1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FPRMXTOHDJYWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S.C2HF3O2/c1-14(22-27-10-11-28-22)34-16-5-2-4-15(12-16)13-30-24(32)17-6-3-7-18(21(17)25(30)33)29-23(31)19-8-9-20(26)35-19;3-2(4,5)1(6)7/h2-9,12,14H,10-11,13H2,1H3,(H,27,28)(H,29,31);(H,6,7).

What are the key properties of 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 623.01 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159655244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).