N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

C24H20ClN5O3 — CID 55778383

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H20ClN5O3/c25-19-14-16(6-7-20(19)30-22(32)17-4-1-2-5-18(17)23(30)33)28-21(31)15-8-12-29(13-9-15)24-26-10-3-11-27-24/h1-7,10-11,14-15H,8-9,12-13H2,(H,28,31)
InChIKeyHOJOBAPKXSLIJG-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.79
Rot. Bonds4

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide (PubChem CID 55778383) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
PubChem CID55778383
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H20ClN5O3/c25-19-14-16(6-7-20(19)30-22(32)17-4-1-2-5-18(17)23(30)33)28-21(31)15-8-12-29(13-9-15)24-26-10-3-11-27-24/h1-7,10-11,14-15H,8-9,12-13H2,(H,28,31)
InChIKeyHOJOBAPKXSLIJG-UHFFFAOYSA-N
XLogP3.79
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.79
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

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 56506787
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(2,5-dibromophenyl)sulfonylpiperidine-4-carboxamide
CID 166353516
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 55778539
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-cyclopentylsulfanylpyridine-3-carboxamide
CID 55872578
N-(3,4-dichlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)piperidine-2-carboxamide
CID 55760332
6-chloro-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55726005
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 11537864
N-(4-ethylphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223112
N-(4-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223122
1-(benzenesulfonyl)-N-(3-chloro-4-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 55885014
N-(4-methyl-3-sulfamoylphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 47048097
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55726133

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide (CID 55778383) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide is O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)C1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The InChIKey is HOJOBAPKXSLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c25-19-14-16(6-7-20(19)30-22(32)17-4-1-2-5-18(17)23(30)33)28-21(31)15-8-12-29(13-9-15)24-26-10-3-11-27-24/h1-7,10-11,14-15H,8-9,12-13H2,(H,28,31).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 55778383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).