tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate

C28H38FN3O7S — CID 58254510

IUPACtert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C(CC(=O)OC(C)(C)C)C(C)C)CC1
InChIInChI=1S/C28H38FN3O7S/c1-17(2)21(15-24(33)39-28(4,5)6)27(34)32-12-10-19(11-13-32)37-25-18(3)26(31-16-30-25)38-23-9-8-20(14-22(23)29)40(7,35)36/h8-9,14,16-17,19,21H,10-13,15H2,1-7H3
InChIKeyHEJWYCCOLRVEOI-UHFFFAOYSA-N
MW579.69 g/mol
LogP4.49
Rot. Bonds9

About tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate

tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58254510) has the molecular formula C28H38FN3O7S and a molecular weight of 579.69 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate
PubChem CID58254510
Molecular FormulaC28H38FN3O7S
Molecular Weight579.69 g/mol
Exact Mass579.24
IUPAC Nametert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C(CC(=O)OC(C)(C)C)C(C)C)CC1
InChIInChI=1S/C28H38FN3O7S/c1-17(2)21(15-24(33)39-28(4,5)6)27(34)32-12-10-19(11-13-32)37-25-18(3)26(31-16-30-25)38-23-9-8-20(14-22(23)29)40(7,35)36/h8-9,14,16-17,19,21H,10-13,15H2,1-7H3
InChIKeyHEJWYCCOLRVEOI-UHFFFAOYSA-N
XLogP4.49
TPSA124.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate (CID 58254510) is tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C(CC(=O)OC(C)(C)C)C(C)C)CC1.
What is the InChIKey of tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is HEJWYCCOLRVEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O7S/c1-17(2)21(15-24(33)39-28(4,5)6)27(34)32-12-10-19(11-13-32)37-25-18(3)26(31-16-30-25)38-23-9-8-20(14-22(23)29)40(7,35)36/h8-9,14,16-17,19,21H,10-13,15H2,1-7H3.
What are the key properties of tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate?
tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 579.69 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58254510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).