N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide

C20H21F3N4O — CID 155674313

IUPACN-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide
SMILESO=C(N/N=C/C1CCN(Cc2ccccc2C(F)(F)F)CC1)c1ccccn1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)17-6-2-1-5-16(17)14-27-11-8-15(9-12-27)13-25-26-19(28)18-7-3-4-10-24-18/h1-7,10,13,15H,8-9,11-12,14H2,(H,26,28)/b25-13+
InChIKeySMLCRVVOLILDHA-DHRITJCHSA-N
MW390.41 g/mol
LogP3.73
Rot. Bonds5

About N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide

N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide (PubChem CID 155674313) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide
PubChem CID155674313
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC NameN-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide
SMILESO=C(N/N=C/C1CCN(Cc2ccccc2C(F)(F)F)CC1)c1ccccn1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)17-6-2-1-5-16(17)14-27-11-8-15(9-12-27)13-25-26-19(28)18-7-3-4-10-24-18/h1-7,10,13,15H,8-9,11-12,14H2,(H,26,28)/b25-13+
InChIKeySMLCRVVOLILDHA-DHRITJCHSA-N
XLogP3.73
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide?
The IUPAC name of N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide (CID 155674313) is N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide is O=C(N/N=C/C1CCN(Cc2ccccc2C(F)(F)F)CC1)c1ccccn1.
What is the InChIKey of N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide?
The InChIKey is SMLCRVVOLILDHA-DHRITJCHSA-N. The full InChI is InChI=1S/C20H21F3N4O/c21-20(22,23)17-6-2-1-5-16(17)14-27-11-8-15(9-12-27)13-25-26-19(28)18-7-3-4-10-24-18/h1-7,10,13,15H,8-9,11-12,14H2,(H,26,28)/b25-13+.
What are the key properties of N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide?
N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 155674313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).