4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one

C21H17F3N4O2 — CID 22027878

IUPAC4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC1COC(=O)N1c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C21H17F3N4O2/c1-13-12-30-20(29)28(13)19-10-15(6-8-26-19)14-5-7-25-18(9-14)27-17-4-2-3-16(11-17)21(22,23)24/h2-11,13H,12H2,1H3,(H,25,27)
InChIKeyZTZJFJWQUNLOTM-UHFFFAOYSA-N
MW414.39 g/mol
LogP5.25
Rot. Bonds4

About 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one

4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 22027878) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID22027878
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC1COC(=O)N1c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C21H17F3N4O2/c1-13-12-30-20(29)28(13)19-10-15(6-8-26-19)14-5-7-25-18(9-14)27-17-4-2-3-16(11-17)21(22,23)24/h2-11,13H,12H2,1H3,(H,25,27)
InChIKeyZTZJFJWQUNLOTM-UHFFFAOYSA-N
XLogP5.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 22027878) is 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one is CC1COC(=O)N1c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is ZTZJFJWQUNLOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-13-12-30-20(29)28(13)19-10-15(6-8-26-19)14-5-7-25-18(9-14)27-17-4-2-3-16(11-17)21(22,23)24/h2-11,13H,12H2,1H3,(H,25,27).
What are the key properties of 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one?
4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 414.39 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-[2-[3-(trifluoromethyl)anilino]-4-pyridinyl]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22027878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).