1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine

C19H19ClF3N3O — CID 2765008

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine
SMILESCc1ccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3O/c1-13-2-4-14(5-3-13)12-27-25-16-6-8-26(9-7-16)18-17(20)10-15(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyPRWHOGPLBFXKEK-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.24
Rot. Bonds4

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine (PubChem CID 2765008) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine
PubChem CID2765008
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine
SMILESCc1ccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C19H19ClF3N3O/c1-13-2-4-14(5-3-13)12-27-25-16-6-8-26(9-7-16)18-17(20)10-15(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3
InChIKeyPRWHOGPLBFXKEK-UHFFFAOYSA-N
XLogP5.24
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.24
H-Bond Donors ≤ 50
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 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine (CID 2765008) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine is Cc1ccc(CON=C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine?
The InChIKey is PRWHOGPLBFXKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c1-13-2-4-14(5-3-13)12-27-25-16-6-8-26(9-7-16)18-17(20)10-15(11-24-18)19(21,22)23/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine has a molecular weight of 397.83 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methylphenyl)methoxy]piperidin-4-imine is sourced from PubChem (CID 2765008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).