[5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate

C24H22ClN3O3 — CID 68700574

IUPAC[5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1cc(-c2cccc(Cl)c2)ccc1C(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H22ClN3O3/c1-16(29)31-22-15-19(18-4-2-5-20(25)14-18)6-7-21(22)23(30)17-8-12-28(13-9-17)24-26-10-3-11-27-24/h2-7,10-11,14-15,17H,8-9,12-13H2,1H3
InChIKeyNBQCYKJHBNZXRY-UHFFFAOYSA-N
MW435.91 g/mol
LogP4.82
Rot. Bonds5

About [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate

[5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate (PubChem CID 68700574) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate
PubChem CID68700574
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name[5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1cc(-c2cccc(Cl)c2)ccc1C(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H22ClN3O3/c1-16(29)31-22-15-19(18-4-2-5-20(25)14-18)6-7-21(22)23(30)17-8-12-28(13-9-17)24-26-10-3-11-27-24/h2-7,10-11,14-15,17H,8-9,12-13H2,1H3
InChIKeyNBQCYKJHBNZXRY-UHFFFAOYSA-N
XLogP4.82
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-[4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanol
CID 24900030
[4-(3-chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708997
N-(2,6-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3223156
[3-[4-(3-chlorophenyl)phenyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanol
CID 68902868
(2-tert-butyl-4-pyrimidin-2-ylpiperazin-1-yl)-[4-(3-chlorophenyl)phenyl]methanone
CID 118708995
N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 60576266
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 56547977
2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
CID 122608425
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42561175
ethyl 5-phenyl-2-[(1-pyrimidin-2-ylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 78884328
N-(2,5-dimethoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 653950

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate?
The IUPAC name of [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate (CID 68700574) is [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate.
What is the SMILES notation for [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate?
The canonical SMILES for [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate is CC(=O)Oc1cc(-c2cccc(Cl)c2)ccc1C(=O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate?
The InChIKey is NBQCYKJHBNZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-16(29)31-22-15-19(18-4-2-5-20(25)14-18)6-7-21(22)23(30)17-8-12-28(13-9-17)24-26-10-3-11-27-24/h2-7,10-11,14-15,17H,8-9,12-13H2,1H3.
What are the key properties of [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate?
[5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate has a molecular weight of 435.91 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2-(1-pyrimidin-2-ylpiperidine-4-carbonyl)phenyl] acetate is sourced from PubChem (CID 68700574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).