4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid

C15H15F3N4O3 — CID 138545288

IUPAC4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
SMILESCC1(C)NC(c2ccc(-n3ncnc3C(F)F)c(F)c2)C(C(=O)O)O1
InChIInChI=1S/C15H15F3N4O3/c1-15(2)21-10(11(25-15)14(23)24)7-3-4-9(8(16)5-7)22-13(12(17)18)19-6-20-22/h3-6,10-12,21H,1-2H3,(H,23,24)
InChIKeyPIBYFHBPZPMTHW-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.19
Rot. Bonds4

About 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid

4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 138545288) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID138545288
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
SMILESCC1(C)NC(c2ccc(-n3ncnc3C(F)F)c(F)c2)C(C(=O)O)O1
InChIInChI=1S/C15H15F3N4O3/c1-15(2)21-10(11(25-15)14(23)24)7-3-4-9(8(16)5-7)22-13(12(17)18)19-6-20-22/h3-6,10-12,21H,1-2H3,(H,23,24)
InChIKeyPIBYFHBPZPMTHW-UHFFFAOYSA-N
XLogP2.19
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid (CID 138545288) is 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid is CC1(C)NC(c2ccc(-n3ncnc3C(F)F)c(F)c2)C(C(=O)O)O1.
What is the InChIKey of 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is PIBYFHBPZPMTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-15(2)21-10(11(25-15)14(23)24)7-3-4-9(8(16)5-7)22-13(12(17)18)19-6-20-22/h3-6,10-12,21H,1-2H3,(H,23,24).
What are the key properties of 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid?
4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 138545288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).