3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one

C23H23FN4O2 — CID 11188959

IUPAC3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCC(C)n1c(-c2cccc(N3CCOC3=O)c2)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN4O2/c1-15(2)28-20(16-4-3-5-19(14-16)27-12-13-30-22(27)29)25-26-21(28)23(10-11-23)17-6-8-18(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyPQHVFQWYNBETSJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.70
Rot. Bonds5

About 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one

3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 11188959) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID11188959
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCC(C)n1c(-c2cccc(N3CCOC3=O)c2)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN4O2/c1-15(2)28-20(16-4-3-5-19(14-16)27-12-13-30-22(27)29)25-26-21(28)23(10-11-23)17-6-8-18(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyPQHVFQWYNBETSJ-UHFFFAOYSA-N
XLogP4.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one (CID 11188959) is 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one is CC(C)n1c(-c2cccc(N3CCOC3=O)c2)nnc1C1(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is PQHVFQWYNBETSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-15(2)28-20(16-4-3-5-19(14-16)27-12-13-30-22(27)29)25-26-21(28)23(10-11-23)17-6-8-18(24)9-7-17/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one?
3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 406.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11188959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).