3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one

C20H21F2NO3 — CID 170504135

IUPAC3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H21F2NO3/c1-14-12-16(9-5-8-15-6-3-2-4-7-15)26-19(25)17(14)18(24)23-11-10-20(21,22)13-23/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyPIKIBUZYFVRIGO-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.60
Rot. Bonds5

About 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one

3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one (PubChem CID 170504135) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
PubChem CID170504135
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one
SMILESCc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C20H21F2NO3/c1-14-12-16(9-5-8-15-6-3-2-4-7-15)26-19(25)17(14)18(24)23-11-10-20(21,22)13-23/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyPIKIBUZYFVRIGO-UHFFFAOYSA-N
XLogP3.60
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The IUPAC name of 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one (CID 170504135) is 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one.
What is the SMILES notation for 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The canonical SMILES for 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one is Cc1cc(CCCc2ccccc2)oc(=O)c1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
The InChIKey is PIKIBUZYFVRIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-14-12-16(9-5-8-15-6-3-2-4-7-15)26-19(25)17(14)18(24)23-11-10-20(21,22)13-23/h2-4,6-7,12H,5,8-11,13H2,1H3.
What are the key properties of 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one?
3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one has a molecular weight of 361.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidine-1-carbonyl)-4-methyl-6-(3-phenylpropyl)pyran-2-one is sourced from PubChem (CID 170504135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).