3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid

C20H20F2N2O4 — CID 122031444

IUPAC3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCCN(c3ccc(OC(F)F)cc3)C2=O)c1
InChIInChI=1S/C20H20F2N2O4/c21-20(22)28-16-8-6-15(7-9-16)24-10-2-5-17(18(24)25)23-12-13-3-1-4-14(11-13)19(26)27/h1,3-4,6-9,11,17,20,23H,2,5,10,12H2,(H,26,27)
InChIKeyKCDCOIMJTOEZHF-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.27
Rot. Bonds7

About 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid

3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122031444) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
PubChem CID122031444
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCCN(c3ccc(OC(F)F)cc3)C2=O)c1
InChIInChI=1S/C20H20F2N2O4/c21-20(22)28-16-8-6-15(7-9-16)24-10-2-5-17(18(24)25)23-12-13-3-1-4-14(11-13)19(26)27/h1,3-4,6-9,11,17,20,23H,2,5,10,12H2,(H,26,27)
InChIKeyKCDCOIMJTOEZHF-UHFFFAOYSA-N
XLogP3.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid (CID 122031444) is 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC2CCCN(c3ccc(OC(F)F)cc3)C2=O)c1.
What is the InChIKey of 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is KCDCOIMJTOEZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c21-20(22)28-16-8-6-15(7-9-16)24-10-2-5-17(18(24)25)23-12-13-3-1-4-14(11-13)19(26)27/h1,3-4,6-9,11,17,20,23H,2,5,10,12H2,(H,26,27).
What are the key properties of 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid?
3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 390.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).