tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H23F3N4O3 — CID 142559131

IUPACtert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(F)c(-n3ncnc3C(F)F)c2)COC1(C)C
InChIInChI=1S/C19H23F3N4O3/c1-18(2,3)29-17(27)25-14(9-28-19(25,4)5)11-6-7-12(20)13(8-11)26-16(15(21)22)23-10-24-26/h6-8,10,14-15H,9H2,1-5H3
InChIKeyHGNLZYRUFRHHFN-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 142559131) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID142559131
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Nametert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccc(F)c(-n3ncnc3C(F)F)c2)COC1(C)C
InChIInChI=1S/C19H23F3N4O3/c1-18(2,3)29-17(27)25-14(9-28-19(25,4)5)11-6-7-12(20)13(8-11)26-16(15(21)22)23-10-24-26/h6-8,10,14-15H,9H2,1-5H3
InChIKeyHGNLZYRUFRHHFN-UHFFFAOYSA-N
XLogP4.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

Cbl-b-IN-12
CID 166079710
(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
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] carbonochloridate
CID 138552488
tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[(2S)-1,1,1-trifluoropropan-2-yl]carbamoyloxy]ethyl]carbamate
CID 138552491
[2-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate
CID 138552494
(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-[5-(Difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138732958
tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
CID 139304803
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 142559131) is tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(c2ccc(F)c(-n3ncnc3C(F)F)c2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HGNLZYRUFRHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-18(2,3)29-17(27)25-14(9-28-19(25,4)5)11-6-7-12(20)13(8-11)26-16(15(21)22)23-10-24-26/h6-8,10,14-15H,9H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 412.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 142559131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).