3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

C22H16F4N2O — CID 59168870

IUPAC3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESFc1cccc(-c2ccc(/C=C3\CCCN=C3c3cccnc3)o2)c1C(F)(F)F
InChIInChI=1S/C22H16F4N2O/c23-18-7-1-6-17(20(18)22(24,25)26)19-9-8-16(29-19)12-14-4-3-11-28-21(14)15-5-2-10-27-13-15/h1-2,5-10,12-13H,3-4,11H2/b14-12+
InChIKeyPNXZNFRKMRYMKY-WYMLVPIESA-N
MW400.38 g/mol
LogP6.17
Rot. Bonds3

About 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (PubChem CID 59168870) has the molecular formula C22H16F4N2O and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.

Molecular Properties

Compound Name3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
PubChem CID59168870
Molecular FormulaC22H16F4N2O
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESFc1cccc(-c2ccc(/C=C3\CCCN=C3c3cccnc3)o2)c1C(F)(F)F
InChIInChI=1S/C22H16F4N2O/c23-18-7-1-6-17(20(18)22(24,25)26)19-9-8-16(29-19)12-14-4-3-11-28-21(14)15-5-2-10-27-13-15/h1-2,5-10,12-13H,3-4,11H2/b14-12+
InChIKeyPNXZNFRKMRYMKY-WYMLVPIESA-N
XLogP6.17
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.38
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The IUPAC name of 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (CID 59168870) is 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.
What is the SMILES notation for 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The canonical SMILES for 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is Fc1cccc(-c2ccc(/C=C3\CCCN=C3c3cccnc3)o2)c1C(F)(F)F.
What is the InChIKey of 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The InChIKey is PNXZNFRKMRYMKY-WYMLVPIESA-N. The full InChI is InChI=1S/C22H16F4N2O/c23-18-7-1-6-17(20(18)22(24,25)26)19-9-8-16(29-19)12-14-4-3-11-28-21(14)15-5-2-10-27-13-15/h1-2,5-10,12-13H,3-4,11H2/b14-12+.
What are the key properties of 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine has a molecular weight of 400.38 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is sourced from PubChem (CID 59168870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).