3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one

C20H21F2NO3 — CID 170508019

IUPAC3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C20H21F2NO3/c1-14-13-16(8-7-15-5-3-2-4-6-15)26-19(25)17(14)18(24)23-11-9-20(21,22)10-12-23/h2-6,13H,7-12H2,1H3
InChIKeyFYHGIPHWWCVAQO-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.60
Rot. Bonds4

About 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one

3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one (PubChem CID 170508019) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one
PubChem CID170508019
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C20H21F2NO3/c1-14-13-16(8-7-15-5-3-2-4-6-15)26-19(25)17(14)18(24)23-11-9-20(21,22)10-12-23/h2-6,13H,7-12H2,1H3
InChIKeyFYHGIPHWWCVAQO-UHFFFAOYSA-N
XLogP3.60
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one?
The IUPAC name of 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one (CID 170508019) is 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one.
What is the SMILES notation for 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one?
The canonical SMILES for 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one?
The InChIKey is FYHGIPHWWCVAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-14-13-16(8-7-15-5-3-2-4-6-15)26-19(25)17(14)18(24)23-11-9-20(21,22)10-12-23/h2-6,13H,7-12H2,1H3.
What are the key properties of 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one?
3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one has a molecular weight of 361.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidine-1-carbonyl)-4-methyl-6-(2-phenylethyl)pyran-2-one is sourced from PubChem (CID 170508019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).