3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

C22H18F3N3O — CID 67024604

IUPAC3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESFC(F)(F)Oc1ccc(C(=C2CCCN=C2c2cccnc2)c2ccc[nH]2)cc1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)29-17-9-7-15(8-10-17)20(19-6-3-12-27-19)18-5-2-13-28-21(18)16-4-1-11-26-14-16/h1,3-4,6-12,14,27H,2,5,13H2
InChIKeyLTVHGFMFNOFXMV-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.39
Rot. Bonds4

About 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (PubChem CID 67024604) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.

Molecular Properties

Compound Name3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
PubChem CID67024604
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESFC(F)(F)Oc1ccc(C(=C2CCCN=C2c2cccnc2)c2ccc[nH]2)cc1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)29-17-9-7-15(8-10-17)20(19-6-3-12-27-19)18-5-2-13-28-21(18)16-4-1-11-26-14-16/h1,3-4,6-12,14,27H,2,5,13H2
InChIKeyLTVHGFMFNOFXMV-UHFFFAOYSA-N
XLogP5.39
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The IUPAC name of 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (CID 67024604) is 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.
What is the SMILES notation for 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The canonical SMILES for 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is FC(F)(F)Oc1ccc(C(=C2CCCN=C2c2cccnc2)c2ccc[nH]2)cc1.
What is the InChIKey of 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The InChIKey is LTVHGFMFNOFXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-22(24,25)29-17-9-7-15(8-10-17)20(19-6-3-12-27-19)18-5-2-13-28-21(18)16-4-1-11-26-14-16/h1,3-4,6-12,14,27H,2,5,13H2.
What are the key properties of 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine has a molecular weight of 397.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1H-pyrrol-2-yl-[4-(trifluoromethoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is sourced from PubChem (CID 67024604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).