5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one

C20H16F9N3O2 — CID 144726314

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
SMILESCNc1ncc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C20H16F9N3O2/c1-9-15(10-3-12(18(21,22)23)6-13(4-10)19(24,25)26)34-17(33)32(9)8-11-5-14(20(27,28)29)7-31-16(11)30-2/h3-7,9,15H,8H2,1-2H3,(H,30,31)
InChIKeyMYFCAHLHEUTBDN-UHFFFAOYSA-N
MW501.35 g/mol
LogP6.26
Rot. Bonds4

About 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one

5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 144726314) has the molecular formula C20H16F9N3O2 and a molecular weight of 501.35 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
PubChem CID144726314
Molecular FormulaC20H16F9N3O2
Molecular Weight501.35 g/mol
Exact Mass501.11
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
SMILESCNc1ncc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C20H16F9N3O2/c1-9-15(10-3-12(18(21,22)23)6-13(4-10)19(24,25)26)34-17(33)32(9)8-11-5-14(20(27,28)29)7-31-16(11)30-2/h3-7,9,15H,8H2,1-2H3,(H,30,31)
InChIKeyMYFCAHLHEUTBDN-UHFFFAOYSA-N
XLogP6.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.35
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one (CID 144726314) is 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one is CNc1ncc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is MYFCAHLHEUTBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F9N3O2/c1-9-15(10-3-12(18(21,22)23)6-13(4-10)19(24,25)26)34-17(33)32(9)8-11-5-14(20(27,28)29)7-31-16(11)30-2/h3-7,9,15H,8H2,1-2H3,(H,30,31).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one?
5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 501.35 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 144726314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).