2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide

C23H17F2N3O4 — CID 10071746

IUPAC2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(F)c(F)c2)C3=O)cn1
InChIInChI=1S/C23H17F2N3O4/c1-32-20-7-3-14(10-26-20)11-27-21(29)15-4-5-16-17(9-15)23(31)28(22(16)30)12-13-2-6-18(24)19(25)8-13/h2-10H,11-12H2,1H3,(H,27,29)
InChIKeyYHQLYAWFVYYWKT-UHFFFAOYSA-N
MW437.40 g/mol
LogP3.09
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide

2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 10071746) has the molecular formula C23H17F2N3O4 and a molecular weight of 437.40 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID10071746
Molecular FormulaC23H17F2N3O4
Molecular Weight437.40 g/mol
Exact Mass437.12
IUPAC Name2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(F)c(F)c2)C3=O)cn1
InChIInChI=1S/C23H17F2N3O4/c1-32-20-7-3-14(10-26-20)11-27-21(29)15-4-5-16-17(9-15)23(31)28(22(16)30)12-13-2-6-18(24)19(25)8-13/h2-10H,11-12H2,1H3,(H,27,29)
InChIKeyYHQLYAWFVYYWKT-UHFFFAOYSA-N
XLogP3.09
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide (CID 10071746) is 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(F)c(F)c2)C3=O)cn1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is YHQLYAWFVYYWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O4/c1-32-20-7-3-14(10-26-20)11-27-21(29)15-4-5-16-17(9-15)23(31)28(22(16)30)12-13-2-6-18(24)19(25)8-13/h2-10H,11-12H2,1H3,(H,27,29).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 437.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-N-[(6-methoxy-3-pyridinyl)methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 10071746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).