methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate

C26H24FN3O4S — CID 45194306

IUPACmethyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C26H24FN3O4S/c1-34-22(31)16-35-26-28-14-21(17-9-11-20(27)12-10-17)23(29-26)19-8-5-13-30(15-19)25(33)24(32)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3
InChIKeyZDKLCCIYKMWAQS-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.14
Rot. Bonds7

About methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate

methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 45194306) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
PubChem CID45194306
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC Namemethyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)C(=O)c3ccccc3)C2)n1
InChIInChI=1S/C26H24FN3O4S/c1-34-22(31)16-35-26-28-14-21(17-9-11-20(27)12-10-17)23(29-26)19-8-5-13-30(15-19)25(33)24(32)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3
InChIKeyZDKLCCIYKMWAQS-UHFFFAOYSA-N
XLogP4.14
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[4-[(3S)-1-acetylpiperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42367761
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-methoxyacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45232159
methyl 2-[5-(4-fluorophenyl)-4-[1-(3-methylbenzoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45172998
methyl 2-[5-(4-fluorophenyl)-4-[1-(furan-3-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 45243461
methyl 2-[5-(4-fluorophenyl)-4-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42330630
methyl 2-[5-(4-fluorophenyl)-4-[(3R)-1-[(E)-4-methylpent-2-enoyl]piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate
CID 42449507
methyl 2-[4-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-5-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetate
CID 42417590
2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 45173372
1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 42170291
[(3S)-3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95806587
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate (CID 45194306) is methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is COC(=O)CSc1ncc(-c2ccc(F)cc2)c(C2CCCN(C(=O)C(=O)c3ccccc3)C2)n1.
What is the InChIKey of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is ZDKLCCIYKMWAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-34-22(31)16-35-26-28-14-21(17-9-11-20(27)12-10-17)23(29-26)19-8-5-13-30(15-19)25(33)24(32)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3.
What are the key properties of methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate?
methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 493.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-fluorophenyl)-4-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 45194306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).