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

C25H22F4N4O2 — CID 66876125

IUPAC4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(=C(F)c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIInChI=1S/C25H22F4N4O2/c1-16-5-7-20(15-30-16)32-24(34)33-11-9-17(10-12-33)23(26)18-3-2-4-21(13-18)35-22-8-6-19(14-31-22)25(27,28)29/h2-8,13-15H,9-12H2,1H3,(H,32,34)
InChIKeyAWUBUSQPKBGVRA-UHFFFAOYSA-N
MW486.47 g/mol
LogP6.60
Rot. Bonds4

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

4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide (PubChem CID 66876125) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide
PubChem CID66876125
Molecular FormulaC25H22F4N4O2
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(=C(F)c3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIInChI=1S/C25H22F4N4O2/c1-16-5-7-20(15-30-16)32-24(34)33-11-9-17(10-12-33)23(26)18-3-2-4-21(13-18)35-22-8-6-19(14-31-22)25(27,28)29/h2-8,13-15H,9-12H2,1H3,(H,32,34)
InChIKeyAWUBUSQPKBGVRA-UHFFFAOYSA-N
XLogP6.60
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methyl-3-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide (CID 66876125) is 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide is Cc1ccc(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-methyl-3-pyridinyl)piperidine-1-carboxamide?
The InChIKey is AWUBUSQPKBGVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c1-16-5-7-20(15-30-16)32-24(34)33-11-9-17(10-12-33)23(26)18-3-2-4-21(13-18)35-22-8-6-19(14-31-22)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-methyl-3-pyridinyl)piperidine-1-carboxamide?
4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide has a molecular weight of 486.47 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 66876125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).