4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid

C21H21F2NO3 — CID 23022199

IUPAC4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1N1CC(Cc2ccc(F)cc2F)CCC1=O
InChIInChI=1S/C21H21F2NO3/c1-12-7-16(21(26)27)8-13(2)20(12)24-11-14(3-6-19(24)25)9-15-4-5-17(22)10-18(15)23/h4-5,7-8,10,14H,3,6,9,11H2,1-2H3,(H,26,27)
InChIKeyMVUHOZPHPQOKEX-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.27
Rot. Bonds4

About 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid

4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid (PubChem CID 23022199) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid
PubChem CID23022199
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1N1CC(Cc2ccc(F)cc2F)CCC1=O
InChIInChI=1S/C21H21F2NO3/c1-12-7-16(21(26)27)8-13(2)20(12)24-11-14(3-6-19(24)25)9-15-4-5-17(22)10-18(15)23/h4-5,7-8,10,14H,3,6,9,11H2,1-2H3,(H,26,27)
InChIKeyMVUHOZPHPQOKEX-UHFFFAOYSA-N
XLogP4.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid (CID 23022199) is 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1N1CC(Cc2ccc(F)cc2F)CCC1=O.
What is the InChIKey of 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid?
The InChIKey is MVUHOZPHPQOKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-12-7-16(21(26)27)8-13(2)20(12)24-11-14(3-6-19(24)25)9-15-4-5-17(22)10-18(15)23/h4-5,7-8,10,14H,3,6,9,11H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid?
4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid has a molecular weight of 373.40 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 23022199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).