3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid

C14H16F3N3O2 — CID 91018251

IUPAC3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid
SMILESO=C(O)C12CNCC(CN(c3cc(C(F)(F)F)ccn3)C1)C2
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)10-1-2-19-11(3-10)20-6-9-4-13(8-20,12(21)22)7-18-5-9/h1-3,9,18H,4-8H2,(H,21,22)
InChIKeyFAUPJVLPYJZPAF-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.60
Rot. Bonds2

About 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid

3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid (PubChem CID 91018251) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid
PubChem CID91018251
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid
SMILESO=C(O)C12CNCC(CN(c3cc(C(F)(F)F)ccn3)C1)C2
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)10-1-2-19-11(3-10)20-6-9-4-13(8-20,12(21)22)7-18-5-9/h1-3,9,18H,4-8H2,(H,21,22)
InChIKeyFAUPJVLPYJZPAF-UHFFFAOYSA-N
XLogP1.60
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid (CID 91018251) is 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid is O=C(O)C12CNCC(CN(c3cc(C(F)(F)F)ccn3)C1)C2.
What is the InChIKey of 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid?
The InChIKey is FAUPJVLPYJZPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)10-1-2-19-11(3-10)20-6-9-4-13(8-20,12(21)22)7-18-5-9/h1-3,9,18H,4-8H2,(H,21,22).
What are the key properties of 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid?
3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonane-1-carboxylic acid is sourced from PubChem (CID 91018251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).