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

C37H34FN3O5 — CID 22357053

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide
SMILESCCc1c(C(=O)Nc2ccccc2OC)ccc(CN2C(=O)c3ccccc3C2=O)c1N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C37H34FN3O5/c1-3-27-28(35(43)39-31-10-6-7-11-32(31)46-2)17-14-25(22-41-36(44)29-8-4-5-9-30(29)37(41)45)33(27)40-20-18-24(19-21-40)34(42)23-12-15-26(38)16-13-23/h4-17,24H,3,18-22H2,1-2H3,(H,39,43)
InChIKeyVVYPVRMQWDRPQE-UHFFFAOYSA-N
MW619.69 g/mol
LogP6.54
Rot. Bonds9

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

4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide (PubChem CID 22357053) 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]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide
PubChem CID22357053
Molecular FormulaC37H34FN3O5
Molecular Weight619.69 g/mol
Exact Mass619.25
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide
SMILESCCc1c(C(=O)Nc2ccccc2OC)ccc(CN2C(=O)c3ccccc3C2=O)c1N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C37H34FN3O5/c1-3-27-28(35(43)39-31-10-6-7-11-32(31)46-2)17-14-25(22-41-36(44)29-8-4-5-9-30(29)37(41)45)33(27)40-20-18-24(19-21-40)34(42)23-12-15-26(38)16-13-23/h4-17,24H,3,18-22H2,1-2H3,(H,39,43)
InChIKeyVVYPVRMQWDRPQE-UHFFFAOYSA-N
XLogP6.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 22357045
N-(2,5-dimethoxyphenyl)-3-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]benzamide
CID 67672525
N-(2,4-dimethoxyphenyl)-3-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]benzamide
CID 67671427
N-(2,4-dimethoxyphenyl)-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]benzamide
CID 67671432
3-ethyl-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(3-methoxyphenyl)benzamide
CID 67671232
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyphenyl)benzamide
CID 2994520
(4-fluorophenyl)-[1-[2-(2-methoxyanilino)ethyl]piperidin-4-yl]methanone
CID 19690037
1-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 38645004
1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 45007705
2-[4-[(2-ethylphenyl)carbamoyl]piperidin-1-yl]-N-(2-methoxyphenyl)pyridine-4-carboxamide
CID 46360651
2-[4-[(4-fluorophenyl)carbamoyl]piperidin-1-yl]-N-(2-methoxyphenyl)pyridine-4-carboxamide
CID 46360654
1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-3-[(2-methoxyphenyl)methyl]benzimidazol-2-one
CID 18780670

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide (CID 22357053) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide is CCc1c(C(=O)Nc2ccccc2OC)ccc(CN2C(=O)c3ccccc3C2=O)c1N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide?
The InChIKey is VVYPVRMQWDRPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3O5/c1-3-27-28(35(43)39-31-10-6-7-11-32(31)46-2)17-14-25(22-41-36(44)29-8-4-5-9-30(29)37(41)45)33(27)40-20-18-24(19-21-40)34(42)23-12-15-26(38)16-13-23/h4-17,24H,3,18-22H2,1-2H3,(H,39,43).
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide?
4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide has a molecular weight of 619.69 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethyl-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 22357053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).