1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid

C17H15F3N2O2 — CID 59451882

IUPAC1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)C1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)14-4-2-12(3-5-14)15-6-1-11(7-21-15)8-22-9-13(10-22)16(23)24/h1-7,13H,8-10H2,(H,23,24)
InChIKeyNQJHKMCDOOMEPD-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.28
Rot. Bonds4

About 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451882) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451882
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)C1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)14-4-2-12(3-5-14)15-6-1-11(7-21-15)8-22-9-13(10-22)16(23)24/h1-7,13H,8-10H2,(H,23,24)
InChIKeyNQJHKMCDOOMEPD-UHFFFAOYSA-N
XLogP3.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 59451882) is 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)C1.
What is the InChIKey of 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NQJHKMCDOOMEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c18-17(19,20)14-4-2-12(3-5-14)15-6-1-11(7-21-15)8-22-9-13(10-22)16(23)24/h1-7,13H,8-10H2,(H,23,24).
What are the key properties of 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).