N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

C31H32FN3O5 — CID 45168051

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)cc1OC
InChIInChI=1S/C31H32FN3O5/c1-39-26-12-11-20(17-27(26)40-2)13-14-33-29(36)22-7-5-15-34(19-22)25-10-4-9-24-28(25)31(38)35(30(24)37)18-21-6-3-8-23(32)16-21/h3-4,6,8-12,16-17,22H,5,7,13-15,18-19H2,1-2H3,(H,33,36)
InChIKeyZYURWIDBHXMDMM-UHFFFAOYSA-N
MW545.61 g/mol
LogP4.21
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (PubChem CID 45168051) has the molecular formula C31H32FN3O5 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
PubChem CID45168051
Molecular FormulaC31H32FN3O5
Molecular Weight545.61 g/mol
Exact Mass545.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)cc1OC
InChIInChI=1S/C31H32FN3O5/c1-39-26-12-11-20(17-27(26)40-2)13-14-33-29(36)22-7-5-15-34(19-22)25-10-4-9-24-28(25)31(38)35(30(24)37)18-21-6-3-8-23(32)16-21/h3-4,6,8-12,16-17,22H,5,7,13-15,18-19H2,1-2H3,(H,33,36)
InChIKeyZYURWIDBHXMDMM-UHFFFAOYSA-N
XLogP4.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.21
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

(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 45189494
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 129426413
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 45200225
(3S)-1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 125161822
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 56859366
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 45246861
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 45169200
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
CID 42332170

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (CID 45168051) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)C2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The InChIKey is ZYURWIDBHXMDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5/c1-39-26-12-11-20(17-27(26)40-2)13-14-33-29(36)22-7-5-15-34(19-22)25-10-4-9-24-28(25)31(38)35(30(24)37)18-21-6-3-8-23(32)16-21/h3-4,6,8-12,16-17,22H,5,7,13-15,18-19H2,1-2H3,(H,33,36).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 45168051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).