N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide

C20H15F3N2O4 — CID 162659650

IUPACN-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1F
InChIInChI=1S/C20H15F3N2O4/c1-9-6-7-29-17(9)18(26)24-16-12(21)8-13(14(22)15(16)23)25-19(27)10-4-2-3-5-11(10)20(25)28/h6-8H,2-5H2,1H3,(H,24,26)
InChIKeySRBUHKFXLGNPMU-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.00
Rot. Bonds3

About N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide

N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide (PubChem CID 162659650) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide
PubChem CID162659650
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC NameN-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1F
InChIInChI=1S/C20H15F3N2O4/c1-9-6-7-29-17(9)18(26)24-16-12(21)8-13(14(22)15(16)23)25-19(27)10-4-2-3-5-11(10)20(25)28/h6-8H,2-5H2,1H3,(H,24,26)
InChIKeySRBUHKFXLGNPMU-UHFFFAOYSA-N
XLogP4.00
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-dioxoisoindol-2-yl)-2-fluoro-5-methylphenyl]-3-methylfuran-2-carboxamide
CID 162648102
N-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3-methylfuran-2-carboxamide
CID 122196102
N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide
CID 134092297
N-(4-bromo-2,6-dimethylphenyl)-3-methylfuran-2-carboxamide
CID 60794252
N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-3-methylfuran-2-carboxamide
CID 122193177
N-(3-cyano-4-fluorophenyl)-3-methylfuran-2-carboxamide
CID 62315619
3-methyl-N-[4-(4-methyl-1,3-dioxoisoindol-2-yl)naphthalen-1-yl]furan-2-carboxamide
CID 122196120
N-[4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-3-methylfuran-2-carboxamide
CID 122196094
N-[4-(4-chloro-3-oxo-1H-isoindol-2-yl)-2-fluorophenyl]-3-methylfuran-2-carboxamide
CID 127030339
N-(2-amino-6-bromo-4-methylphenyl)-3-methylfuran-2-carboxamide
CID 116813642
N-[3-chloro-4-(7-fluoro-3-oxo-1H-isoindol-2-yl)phenyl]-3-methylfuran-2-carboxamide
CID 127031845
N-(4-fluoro-2-iodophenyl)-3-methylfuran-2-carboxamide
CID 79766212

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide (CID 162659650) is N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide is Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1F.
What is the InChIKey of N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide?
The InChIKey is SRBUHKFXLGNPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-9-6-7-29-17(9)18(26)24-16-12(21)8-13(14(22)15(16)23)25-19(27)10-4-2-3-5-11(10)20(25)28/h6-8H,2-5H2,1H3,(H,24,26).
What are the key properties of N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide?
N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide has a molecular weight of 404.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-2,3,6-trifluorophenyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 162659650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).