N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide

C20H15F2N3O2 — CID 89250978

IUPACN-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide
SMILESN#CN1CCC(C=O)=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)C1
InChIInChI=1S/C20H15F2N3O2/c21-17-2-1-3-18(22)19(17)20(27)24-15-6-4-13(5-7-15)16-10-25(12-23)9-8-14(16)11-26/h1-7,11H,8-10H2,(H,24,27)
InChIKeyIOWHMVNJFSQZBJ-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.36
Rot. Bonds4

About N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide

N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide (PubChem CID 89250978) has the molecular formula C20H15F2N3O2 and a molecular weight of 367.36 g/mol. Its IUPAC name is N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide
PubChem CID89250978
Molecular FormulaC20H15F2N3O2
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC NameN-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide
SMILESN#CN1CCC(C=O)=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)C1
InChIInChI=1S/C20H15F2N3O2/c21-17-2-1-3-18(22)19(17)20(27)24-15-6-4-13(5-7-15)16-10-25(12-23)9-8-14(16)11-26/h1-7,11H,8-10H2,(H,24,27)
InChIKeyIOWHMVNJFSQZBJ-UHFFFAOYSA-N
XLogP3.36
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide (CID 89250978) is N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide is N#CN1CCC(C=O)=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)C1.
What is the InChIKey of N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide?
The InChIKey is IOWHMVNJFSQZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2/c21-17-2-1-3-18(22)19(17)20(27)24-15-6-4-13(5-7-15)16-10-25(12-23)9-8-14(16)11-26/h1-7,11H,8-10H2,(H,24,27).
What are the key properties of N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide?
N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide has a molecular weight of 367.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 89250978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).