2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine

C29H26F4N2O — CID 22961052

IUPAC2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine
SMILESFc1ccc(C2=CCN(CCC(Cc3ccccc3C(F)(F)F)c3ccccn3)CC2)c2occc12
InChIInChI=1S/C29H26F4N2O/c30-26-9-8-23(28-24(26)13-18-36-28)20-10-15-35(16-11-20)17-12-22(27-7-3-4-14-34-27)19-21-5-1-2-6-25(21)29(31,32)33/h1-10,13-14,18,22H,11-12,15-17,19H2
InChIKeyDHKVMHGNTXGYOC-UHFFFAOYSA-N
MW494.53 g/mol
LogP7.49
Rot. Bonds7

About 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine

2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine (PubChem CID 22961052) has the molecular formula C29H26F4N2O and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine.

Molecular Properties

Compound Name2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine
PubChem CID22961052
Molecular FormulaC29H26F4N2O
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine
SMILESFc1ccc(C2=CCN(CCC(Cc3ccccc3C(F)(F)F)c3ccccn3)CC2)c2occc12
InChIInChI=1S/C29H26F4N2O/c30-26-9-8-23(28-24(26)13-18-36-28)20-10-15-35(16-11-20)17-12-22(27-7-3-4-14-34-27)19-21-5-1-2-6-25(21)29(31,32)33/h1-10,13-14,18,22H,11-12,15-17,19H2
InChIKeyDHKVMHGNTXGYOC-UHFFFAOYSA-N
XLogP7.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine?
The IUPAC name of 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine (CID 22961052) is 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine.
What is the SMILES notation for 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine?
The canonical SMILES for 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine is Fc1ccc(C2=CCN(CCC(Cc3ccccc3C(F)(F)F)c3ccccn3)CC2)c2occc12.
What is the InChIKey of 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine?
The InChIKey is DHKVMHGNTXGYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O/c30-26-9-8-23(28-24(26)13-18-36-28)20-10-15-35(16-11-20)17-12-22(27-7-3-4-14-34-27)19-21-5-1-2-6-25(21)29(31,32)33/h1-10,13-14,18,22H,11-12,15-17,19H2.
What are the key properties of 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine?
2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine has a molecular weight of 494.53 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluoro-1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyridine is sourced from PubChem (CID 22961052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).