4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide

C25H22F4N4O3 — CID 24967636

IUPAC4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(=C(F)c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIInChI=1S/C25H22F4N4O3/c1-35-21-8-6-19(15-31-21)32-24(34)33-11-9-16(10-12-33)23(26)17-3-2-4-20(13-17)36-22-7-5-18(14-30-22)25(27,28)29/h2-8,13-15H,9-12H2,1H3,(H,32,34)
InChIKeyIFEDYNWUEBIXOD-UHFFFAOYSA-N
MW502.47 g/mol
LogP6.30
Rot. Bonds5

About 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide

4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 24967636) has the molecular formula C25H22F4N4O3 and a molecular weight of 502.47 g/mol. Its IUPAC name is 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide
PubChem CID24967636
Molecular FormulaC25H22F4N4O3
Molecular Weight502.47 g/mol
Exact Mass502.16
IUPAC Name4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(=C(F)c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIInChI=1S/C25H22F4N4O3/c1-35-21-8-6-19(15-31-21)32-24(34)33-11-9-16(10-12-33)23(26)17-3-2-4-20(13-17)36-22-7-5-18(14-30-22)25(27,28)29/h2-8,13-15H,9-12H2,1H3,(H,32,34)
InChIKeyIFEDYNWUEBIXOD-UHFFFAOYSA-N
XLogP6.30
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide (CID 24967636) is 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(=C(F)c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1.
What is the InChIKey of 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is IFEDYNWUEBIXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O3/c1-35-21-8-6-19(15-31-21)32-24(34)33-11-9-16(10-12-33)23(26)17-3-2-4-20(13-17)36-22-7-5-18(14-30-22)25(27,28)29/h2-8,13-15H,9-12H2,1H3,(H,32,34).
What are the key properties of 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide?
4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 502.47 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methoxy-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 24967636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).