[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C20H13F7N4O2 — CID 14706495

IUPAC[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESCC1N(C(=O)c2c(F)c(F)c(F)c(F)c2F)COC1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H13F7N4O2/c1-9-20(5-30-7-28-6-29-30,11-3-2-10(21)4-12(11)22)33-8-31(9)19(32)13-14(23)16(25)18(27)17(26)15(13)24/h2-4,6-7,9H,5,8H2,1H3
InChIKeyFPHBGKBOVVLQED-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.67
Rot. Bonds4

About [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 14706495) has the molecular formula C20H13F7N4O2 and a molecular weight of 474.34 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID14706495
Molecular FormulaC20H13F7N4O2
Molecular Weight474.34 g/mol
Exact Mass474.09
IUPAC Name[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESCC1N(C(=O)c2c(F)c(F)c(F)c(F)c2F)COC1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H13F7N4O2/c1-9-20(5-30-7-28-6-29-30,11-3-2-10(21)4-12(11)22)33-8-31(9)19(32)13-14(23)16(25)18(27)17(26)15(13)24/h2-4,6-7,9H,5,8H2,1H3
InChIKeyFPHBGKBOVVLQED-UHFFFAOYSA-N
XLogP3.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 14706495) is [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is CC1N(C(=O)c2c(F)c(F)c(F)c(F)c2F)COC1(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is FPHBGKBOVVLQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F7N4O2/c1-9-20(5-30-7-28-6-29-30,11-3-2-10(21)4-12(11)22)33-8-31(9)19(32)13-14(23)16(25)18(27)17(26)15(13)24/h2-4,6-7,9H,5,8H2,1H3.
What are the key properties of [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 474.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 14706495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).