6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one

C22H23F2NO3 — CID 170504173

IUPAC6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one
SMILESCc1cc(C2CCC2)oc(=O)c1C(=O)N1CCC(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C22H23F2NO3/c1-13-7-19(16-3-2-4-16)28-22(27)20(13)21(26)25-6-5-14(12-25)8-15-9-17(23)11-18(24)10-15/h7,9-11,14,16H,2-6,8,12H2,1H3
InChIKeyXFEOLWGHLCQSNP-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.20
Rot. Bonds4

About 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one

6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one (PubChem CID 170504173) has the molecular formula C22H23F2NO3 and a molecular weight of 387.43 g/mol. Its IUPAC name is 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one.

Molecular Properties

Compound Name6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one
PubChem CID170504173
Molecular FormulaC22H23F2NO3
Molecular Weight387.43 g/mol
Exact Mass387.16
IUPAC Name6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one
SMILESCc1cc(C2CCC2)oc(=O)c1C(=O)N1CCC(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C22H23F2NO3/c1-13-7-19(16-3-2-4-16)28-22(27)20(13)21(26)25-6-5-14(12-25)8-15-9-17(23)11-18(24)10-15/h7,9-11,14,16H,2-6,8,12H2,1H3
InChIKeyXFEOLWGHLCQSNP-UHFFFAOYSA-N
XLogP4.20
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one?
The IUPAC name of 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one (CID 170504173) is 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one.
What is the SMILES notation for 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one?
The canonical SMILES for 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one is Cc1cc(C2CCC2)oc(=O)c1C(=O)N1CCC(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one?
The InChIKey is XFEOLWGHLCQSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3/c1-13-7-19(16-3-2-4-16)28-22(27)20(13)21(26)25-6-5-14(12-25)8-15-9-17(23)11-18(24)10-15/h7,9-11,14,16H,2-6,8,12H2,1H3.
What are the key properties of 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one?
6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one has a molecular weight of 387.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-4-methylpyran-2-one is sourced from PubChem (CID 170504173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).