4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane

C18H18F3N3 — CID 10404575

IUPAC4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccccc1-c1cncc(N2CCN3CCC2C3)c1
InChIInChI=1S/C18H18F3N3/c19-18(20,21)17-4-2-1-3-16(17)13-9-15(11-22-10-13)24-8-7-23-6-5-14(24)12-23/h1-4,9-11,14H,5-8,12H2
InChIKeyMCWCWFDBPBHUBW-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.66
Rot. Bonds2

About 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane

4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane (PubChem CID 10404575) has the molecular formula C18H18F3N3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane
PubChem CID10404575
Molecular FormulaC18H18F3N3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccccc1-c1cncc(N2CCN3CCC2C3)c1
InChIInChI=1S/C18H18F3N3/c19-18(20,21)17-4-2-1-3-16(17)13-9-15(11-22-10-13)24-8-7-23-6-5-14(24)12-23/h1-4,9-11,14H,5-8,12H2
InChIKeyMCWCWFDBPBHUBW-UHFFFAOYSA-N
XLogP3.66
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane?
The IUPAC name of 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane (CID 10404575) is 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane?
The canonical SMILES for 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane is FC(F)(F)c1ccccc1-c1cncc(N2CCN3CCC2C3)c1.
What is the InChIKey of 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane?
The InChIKey is MCWCWFDBPBHUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3/c19-18(20,21)17-4-2-1-3-16(17)13-9-15(11-22-10-13)24-8-7-23-6-5-14(24)12-23/h1-4,9-11,14H,5-8,12H2.
What are the key properties of 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane?
4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane has a molecular weight of 333.36 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 10404575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).