1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one

C20H22F2N2O4 — CID 86695652

IUPAC1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1cc(OC(F)F)ccn1
InChIInChI=1S/C20H22F2N2O4/c1-12-9-15(18-16(26-2)5-4-6-17(18)27-3)24(19(12)25)11-13-10-14(7-8-23-13)28-20(21)22/h4-8,10,12,15,20H,9,11H2,1-3H3
InChIKeyQROPEMRMDALXMR-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.81
Rot. Bonds7

About 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one

1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one (PubChem CID 86695652) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
PubChem CID86695652
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1cc(OC(F)F)ccn1
InChIInChI=1S/C20H22F2N2O4/c1-12-9-15(18-16(26-2)5-4-6-17(18)27-3)24(19(12)25)11-13-10-14(7-8-23-13)28-20(21)22/h4-8,10,12,15,20H,9,11H2,1-3H3
InChIKeyQROPEMRMDALXMR-UHFFFAOYSA-N
XLogP3.81
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one (CID 86695652) is 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one is COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1cc(OC(F)F)ccn1.
What is the InChIKey of 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
The InChIKey is QROPEMRMDALXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-12-9-15(18-16(26-2)5-4-6-17(18)27-3)24(19(12)25)11-13-10-14(7-8-23-13)28-20(21)22/h4-8,10,12,15,20H,9,11H2,1-3H3.
What are the key properties of 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one?
1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one has a molecular weight of 392.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-2-pyridinyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 86695652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).