4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide

C37H34FN3O5 — CID 19689965

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C37H34FN3O5/c1-46-33-9-5-4-8-32(33)40(23-22-39-20-18-27(19-21-39)34(42)26-14-16-29(38)17-15-26)35(43)28-12-10-25(11-13-28)24-41-36(44)30-6-2-3-7-31(30)37(41)45/h2-17,27H,18-24H2,1H3
InChIKeyKXQBDFXEBOBSLA-UHFFFAOYSA-N
MW619.69 g/mol
LogP5.87
Rot. Bonds10

About 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide (PubChem CID 19689965) has the molecular formula C37H34FN3O5 and a molecular weight of 619.69 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide
PubChem CID19689965
Molecular FormulaC37H34FN3O5
Molecular Weight619.69 g/mol
Exact Mass619.25
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C37H34FN3O5/c1-46-33-9-5-4-8-32(33)40(23-22-39-20-18-27(19-21-39)34(42)26-14-16-29(38)17-15-26)35(43)28-12-10-25(11-13-28)24-41-36(44)30-6-2-3-7-31(30)37(41)45/h2-17,27H,18-24H2,1H3
InChIKeyKXQBDFXEBOBSLA-UHFFFAOYSA-N
XLogP5.87
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide (CID 19689965) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide is COc1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide?
The InChIKey is KXQBDFXEBOBSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3O5/c1-46-33-9-5-4-8-32(33)40(23-22-39-20-18-27(19-21-39)34(42)26-14-16-29(38)17-15-26)35(43)28-12-10-25(11-13-28)24-41-36(44)30-6-2-3-7-31(30)37(41)45/h2-17,27H,18-24H2,1H3.
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide?
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide has a molecular weight of 619.69 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 19689965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).