6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

C18H18F4N4 — CID 175649871

IUPAC6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1cccnc1CN1C2CC1CN(Cc1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C18H18F4N4/c19-15-2-1-5-23-16(15)11-26-13-6-14(26)10-25(9-13)8-12-3-4-17(24-7-12)18(20,21)22/h1-5,7,13-14H,6,8-11H2
InChIKeyBHANVTJIXXIYKW-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.09
Rot. Bonds4

About 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175649871) has the molecular formula C18H18F4N4 and a molecular weight of 366.36 g/mol. Its IUPAC name is 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID175649871
Molecular FormulaC18H18F4N4
Molecular Weight366.36 g/mol
Exact Mass366.15
IUPAC Name6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1cccnc1CN1C2CC1CN(Cc1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C18H18F4N4/c19-15-2-1-5-23-16(15)11-26-13-6-14(26)10-25(9-13)8-12-3-4-17(24-7-12)18(20,21)22/h1-5,7,13-14H,6,8-11H2
InChIKeyBHANVTJIXXIYKW-UHFFFAOYSA-N
XLogP3.09
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 175649871) is 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is Fc1cccnc1CN1C2CC1CN(Cc1ccc(C(F)(F)F)nc1)C2.
What is the InChIKey of 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is BHANVTJIXXIYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4/c19-15-2-1-5-23-16(15)11-26-13-6-14(26)10-25(9-13)8-12-3-4-17(24-7-12)18(20,21)22/h1-5,7,13-14H,6,8-11H2.
What are the key properties of 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 366.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-pyridinyl)methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 175649871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).