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

C21H17F5N4O2 — CID 14706493

IUPAC[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1N(C(=O)c2ccc(C(F)(F)F)cc2)COC1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H17F5N4O2/c1-13-20(9-29-11-27-10-28-29,17-7-6-16(22)8-18(17)23)32-12-30(13)19(31)14-2-4-15(5-3-14)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3
InChIKeyKMVBFZQAKGZIMA-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.99
Rot. Bonds4

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

[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 14706493) has the molecular formula C21H17F5N4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID14706493
Molecular FormulaC21H17F5N4O2
Molecular Weight452.38 g/mol
Exact Mass452.13
IUPAC Name[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1N(C(=O)c2ccc(C(F)(F)F)cc2)COC1(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H17F5N4O2/c1-13-20(9-29-11-27-10-28-29,17-7-6-16(22)8-18(17)23)32-12-30(13)19(31)14-2-4-15(5-3-14)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3
InChIKeyKMVBFZQAKGZIMA-UHFFFAOYSA-N
XLogP3.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 14706493) is [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]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]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC1N(C(=O)c2ccc(C(F)(F)F)cc2)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]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KMVBFZQAKGZIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O2/c1-13-20(9-29-11-27-10-28-29,17-7-6-16(22)8-18(17)23)32-12-30(13)19(31)14-2-4-15(5-3-14)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3.
What are the key properties of [5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 452.38 g/mol, XLogP of 3.99, 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]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 14706493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).