N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide

C29H28FN3O3 — CID 42278262

IUPACN-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1
InChIInChI=1S/C29H28FN3O3/c1-31(18-20-7-3-2-4-8-20)27(34)22-13-15-32(16-14-22)25-12-6-11-24-26(25)29(36)33(28(24)35)19-21-9-5-10-23(30)17-21/h2-12,17,22H,13-16,18-19H2,1H3
InChIKeyKREKOLKHSBOJAY-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.50
Rot. Bonds6

About N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide

N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 42278262) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID42278262
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC NameN-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1
InChIInChI=1S/C29H28FN3O3/c1-31(18-20-7-3-2-4-8-20)27(34)22-13-15-32(16-14-22)25-12-6-11-24-26(25)29(36)33(28(24)35)19-21-9-5-10-23(30)17-21/h2-12,17,22H,13-16,18-19H2,1H3
InChIKeyKREKOLKHSBOJAY-UHFFFAOYSA-N
XLogP4.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 56859366
(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
CID 42162339
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 125159114
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810
1-[1,3-dioxo-2-(thiophen-3-ylmethyl)isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
CID 26278180
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
N-benzyl-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 45180898
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
N-benzyl-N-[2-(dimethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
CID 26356795

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide (CID 42278262) is N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide is CN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1.
What is the InChIKey of N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is KREKOLKHSBOJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-31(18-20-7-3-2-4-8-20)27(34)22-13-15-32(16-14-22)25-12-6-11-24-26(25)29(36)33(28(24)35)19-21-9-5-10-23(30)17-21/h2-12,17,22H,13-16,18-19H2,1H3.
What are the key properties of N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide?
N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 42278262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).