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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Related Compounds

2-[3-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxyacetic acid
CID 102658024
(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72848757
(2S)-4-[4-(trifluoromethyl)-2-pyridinyl]morpholine-2-carboxylic acid
CID 97108044
6-[4-(trifluoromethyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
CID 171326415
[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamic acid
CID 67244637
2-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 79372086
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 66329032
2-[(1S)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]pyrimidine-5-carboxylic acid
CID 70253893
N-hydroxy-2-[(5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyrimidine-5-carboxamide
CID 162559235
(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135094804
N-hydroxy-2-[7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,4-dihydropyrimidine-5-carboxamide
CID 88865618
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 174523583

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).