4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine

C25H27F2N3O — CID 68969718

IUPAC4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine
SMILESCc1cccnc1C1CCCC(c2nccc(Cc3ccccc3OC(F)F)c2C)N1
InChIInChI=1S/C25H27F2N3O/c1-16-7-6-13-28-23(16)20-9-5-10-21(30-20)24-17(2)18(12-14-29-24)15-19-8-3-4-11-22(19)31-25(26)27/h3-4,6-8,11-14,20-21,25,30H,5,9-10,15H2,1-2H3
InChIKeyAQRZVRYNGRLFJE-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.84
Rot. Bonds6

About 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine

4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine (PubChem CID 68969718) has the molecular formula C25H27F2N3O and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine
PubChem CID68969718
Molecular FormulaC25H27F2N3O
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC Name4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine
SMILESCc1cccnc1C1CCCC(c2nccc(Cc3ccccc3OC(F)F)c2C)N1
InChIInChI=1S/C25H27F2N3O/c1-16-7-6-13-28-23(16)20-9-5-10-21(30-20)24-17(2)18(12-14-29-24)15-19-8-3-4-11-22(19)31-25(26)27/h3-4,6-8,11-14,20-21,25,30H,5,9-10,15H2,1-2H3
InChIKeyAQRZVRYNGRLFJE-UHFFFAOYSA-N
XLogP5.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine?
The IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine (CID 68969718) is 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine.
What is the SMILES notation for 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine?
The canonical SMILES for 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine is Cc1cccnc1C1CCCC(c2nccc(Cc3ccccc3OC(F)F)c2C)N1.
What is the InChIKey of 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine?
The InChIKey is AQRZVRYNGRLFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O/c1-16-7-6-13-28-23(16)20-9-5-10-21(30-20)24-17(2)18(12-14-29-24)15-19-8-3-4-11-22(19)31-25(26)27/h3-4,6-8,11-14,20-21,25,30H,5,9-10,15H2,1-2H3.
What are the key properties of 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine?
4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine has a molecular weight of 423.51 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]pyridine is sourced from PubChem (CID 68969718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).