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

C15H15F3N4O3 — CID 138732816

IUPAC(4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](c2ccc(F)c(-c3ncnn3C(F)F)c2)N1C(=O)O
InChIInChI=1S/C15H15F3N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-10(16)9(5-8)12-19-7-20-22(12)13(17)18/h3-5,7,11,13H,6H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyKHDMZRLLTYKFCE-LLVKDONJSA-N
MW356.30 g/mol
LogP3.27
Rot. Bonds3

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

(4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 138732816) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID138732816
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name(4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](c2ccc(F)c(-c3ncnn3C(F)F)c2)N1C(=O)O
InChIInChI=1S/C15H15F3N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-10(16)9(5-8)12-19-7-20-22(12)13(17)18/h3-5,7,11,13H,6H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyKHDMZRLLTYKFCE-LLVKDONJSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,4-Difluorophenyl)-1,2,4-triazol-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
CID 66681802
(4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544928
(4S)-4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138545275
4-[4-Chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138545279
tert-butyl (4S)-4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138551871
tert-butyl (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552117
Tert-butyl 4-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552438
(4S)-4-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138732729
4-[4-[5-(Difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138732730
4-[3-[2-(Difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138732818
4-[4-Cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138733172
tert-butyl (4S)-4-[4-cyano-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139305853

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 138732816) is (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](c2ccc(F)c(-c3ncnn3C(F)F)c2)N1C(=O)O.
What is the InChIKey of (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is KHDMZRLLTYKFCE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-15(2)21(14(23)24)11(6-25-15)8-3-4-10(16)9(5-8)12-19-7-20-22(12)13(17)18/h3-5,7,11,13H,6H2,1-2H3,(H,23,24)/t11-/m1/s1.
What are the key properties of (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 138732816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).