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

C21H17ClF4N4O2 — CID 14706503

IUPAC[5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESCC1N(C(=O)c2ccc(C(F)(F)F)cc2F)COC1(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF4N4O2/c1-13-20(9-29-11-27-10-28-29,14-2-5-16(22)6-3-14)32-12-30(13)19(31)17-7-4-15(8-18(17)23)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3
InChIKeyLLVDLBMPRZETIC-UHFFFAOYSA-N
MW468.84 g/mol
LogP4.50
Rot. Bonds4

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

[5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 14706503) has the molecular formula C21H17ClF4N4O2 and a molecular weight of 468.84 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
PubChem CID14706503
Molecular FormulaC21H17ClF4N4O2
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC Name[5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESCC1N(C(=O)c2ccc(C(F)(F)F)cc2F)COC1(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClF4N4O2/c1-13-20(9-29-11-27-10-28-29,14-2-5-16(22)6-3-14)32-12-30(13)19(31)17-7-4-15(8-18(17)23)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3
InChIKeyLLVDLBMPRZETIC-UHFFFAOYSA-N
XLogP4.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 14706503) is [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone is CC1N(C(=O)c2ccc(C(F)(F)F)cc2F)COC1(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is LLVDLBMPRZETIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/c1-13-20(9-29-11-27-10-28-29,14-2-5-16(22)6-3-14)32-12-30(13)19(31)17-7-4-15(8-18(17)23)21(24,25)26/h2-8,10-11,13H,9,12H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
[5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 468.84 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 14706503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).