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

C15H15F3N4O3 — CID 138732730

IUPAC4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(c2ccc(-n3ncnc3C(F)F)c(F)c2)N1C(=O)O
InChIInChI=1S/C15H15F3N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-10(9(16)5-8)22-13(12(17)18)19-7-20-22/h3-5,7,11-12H,6H2,1-2H3,(H,23,24)
InChIKeyQBUSZTLQLPBWBM-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.13
Rot. Bonds3

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

4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 138732730) 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-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID138732730
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-3-carboxylic acid
SMILESCC1(C)OCC(c2ccc(-n3ncnc3C(F)F)c(F)c2)N1C(=O)O
InChIInChI=1S/C15H15F3N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-10(9(16)5-8)22-13(12(17)18)19-7-20-22/h3-5,7,11-12H,6H2,1-2H3,(H,23,24)
InChIKeyQBUSZTLQLPBWBM-UHFFFAOYSA-N
XLogP3.13
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-5-(hydroxymethyl)-4-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 88300742
(4S)-4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544917
(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544955
4-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544956
4-[4-[5-(Difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-5-carboxylic acid
CID 138545288
(4S)-4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138732729
(4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138732816
4-[3-[2-(Difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138732818
4-[3-[5-(Difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138732958
tert-butyl (4S)-4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 141694346
tert-butyl (4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 141694520
tert-butyl (4S)-4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 141694552

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-3-carboxylic acid?
The IUPAC name of 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 138732730) is 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-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-3-carboxylic acid?
The canonical SMILES for 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(c2ccc(-n3ncnc3C(F)F)c(F)c2)N1C(=O)O.
What is the InChIKey of 4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is QBUSZTLQLPBWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-10(9(16)5-8)22-13(12(17)18)19-7-20-22/h3-5,7,11-12H,6H2,1-2H3,(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-3-carboxylic acid?
4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-3-carboxylic acid is sourced from PubChem (CID 138732730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).