1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C16H17F2N3O4 — CID 122102316

IUPAC1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cc(C#N)ccc2OC(F)F)C1
InChIInChI=1S/C16H17F2N3O4/c1-9-4-11(14(22)23)8-21(7-9)16(24)20-12-5-10(6-19)2-3-13(12)25-15(17)18/h2-3,5,9,11,15H,4,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyDVEFMJPVXYYFOA-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.73
Rot. Bonds4

About 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102316) has the molecular formula C16H17F2N3O4 and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102316
Molecular FormulaC16H17F2N3O4
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cc(C#N)ccc2OC(F)F)C1
InChIInChI=1S/C16H17F2N3O4/c1-9-4-11(14(22)23)8-21(7-9)16(24)20-12-5-10(6-19)2-3-13(12)25-15(17)18/h2-3,5,9,11,15H,4,7-8H2,1H3,(H,20,24)(H,22,23)
InChIKeyDVEFMJPVXYYFOA-UHFFFAOYSA-N
XLogP2.73
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102316) is 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2cc(C#N)ccc2OC(F)F)C1.
What is the InChIKey of 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DVEFMJPVXYYFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4/c1-9-4-11(14(22)23)8-21(7-9)16(24)20-12-5-10(6-19)2-3-13(12)25-15(17)18/h2-3,5,9,11,15H,4,7-8H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 353.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).