5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one

C25H34F2N2O3 — CID 164719693

IUPAC5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCC(C(C)C)C(F)(F)C1
InChIInChI=1S/C25H34F2N2O3/c1-15(2)21-8-9-29(14-25(21,26)27)13-20-22(31-6)10-18(11-23(20)32-7)19-12-28(5)24(30)17(4)16(19)3/h10-12,15,21H,8-9,13-14H2,1-7H3
InChIKeyOVNKOZSPVUDXFA-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.80
Rot. Bonds6

About 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one

5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one (PubChem CID 164719693) has the molecular formula C25H34F2N2O3 and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one
PubChem CID164719693
Molecular FormulaC25H34F2N2O3
Molecular Weight448.55 g/mol
Exact Mass448.25
IUPAC Name5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCC(C(C)C)C(F)(F)C1
InChIInChI=1S/C25H34F2N2O3/c1-15(2)21-8-9-29(14-25(21,26)27)13-20-22(31-6)10-18(11-23(20)32-7)19-12-28(5)24(30)17(4)16(19)3/h10-12,15,21H,8-9,13-14H2,1-7H3
InChIKeyOVNKOZSPVUDXFA-UHFFFAOYSA-N
XLogP4.80
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one?
The IUPAC name of 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one (CID 164719693) is 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one.
What is the SMILES notation for 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one?
The canonical SMILES for 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCC(C(C)C)C(F)(F)C1.
What is the InChIKey of 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one?
The InChIKey is OVNKOZSPVUDXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O3/c1-15(2)21-8-9-29(14-25(21,26)27)13-20-22(31-6)10-18(11-23(20)32-7)19-12-28(5)24(30)17(4)16(19)3/h10-12,15,21H,8-9,13-14H2,1-7H3.
What are the key properties of 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one?
5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one has a molecular weight of 448.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)methyl]-3,5-dimethoxyphenyl]-1,3,4-trimethylpyridin-2-one is sourced from PubChem (CID 164719693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).