N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide

C9H8F3N3O — CID 89426221

IUPACN-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide
SMILESN#CCNC(=O)C1=CNCC=C1C(F)(F)F
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,5,14H,3-4H2,(H,15,16)
InChIKeyOIDHGQPQOBFTOS-UHFFFAOYSA-N
MW231.18 g/mol
LogP0.60
Rot. Bonds2

About N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide

N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide (PubChem CID 89426221) has the molecular formula C9H8F3N3O and a molecular weight of 231.18 g/mol. Its IUPAC name is N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide
PubChem CID89426221
Molecular FormulaC9H8F3N3O
Molecular Weight231.18 g/mol
Exact Mass231.06
IUPAC NameN-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide
SMILESN#CCNC(=O)C1=CNCC=C1C(F)(F)F
InChIInChI=1S/C9H8F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,5,14H,3-4H2,(H,15,16)
InChIKeyOIDHGQPQOBFTOS-UHFFFAOYSA-N
XLogP0.60
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide?
The IUPAC name of N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide (CID 89426221) is N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide?
The canonical SMILES for N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide is N#CCNC(=O)C1=CNCC=C1C(F)(F)F.
What is the InChIKey of N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide?
The InChIKey is OIDHGQPQOBFTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,5,14H,3-4H2,(H,15,16).
What are the key properties of N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide?
N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide has a molecular weight of 231.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide is sourced from PubChem (CID 89426221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).