3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one

C17H15F5N4O2 — CID 89489905

IUPAC3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
SMILESCC1CN(c2nc(N[C@@H](C)c3ccc(C(F)(F)F)cc3F)ncc2F)C(=O)O1
InChIInChI=1S/C17H15F5N4O2/c1-8-7-26(16(27)28-8)14-13(19)6-23-15(25-14)24-9(2)11-4-3-10(5-12(11)18)17(20,21)22/h3-6,8-9H,7H2,1-2H3,(H,23,24,25)/t8?,9-/m0/s1
InChIKeySCIWJCSFVAZJCT-GKAPJAKFSA-N
MW402.32 g/mol
LogP4.29
Rot. Bonds4

About 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one

3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one (PubChem CID 89489905) has the molecular formula C17H15F5N4O2 and a molecular weight of 402.32 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
PubChem CID89489905
Molecular FormulaC17H15F5N4O2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
SMILESCC1CN(c2nc(N[C@@H](C)c3ccc(C(F)(F)F)cc3F)ncc2F)C(=O)O1
InChIInChI=1S/C17H15F5N4O2/c1-8-7-26(16(27)28-8)14-13(19)6-23-15(25-14)24-9(2)11-4-3-10(5-12(11)18)17(20,21)22/h3-6,8-9H,7H2,1-2H3,(H,23,24,25)/t8?,9-/m0/s1
InChIKeySCIWJCSFVAZJCT-GKAPJAKFSA-N
XLogP4.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one (CID 89489905) is 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one is CC1CN(c2nc(N[C@@H](C)c3ccc(C(F)(F)F)cc3F)ncc2F)C(=O)O1.
What is the InChIKey of 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one?
The InChIKey is SCIWJCSFVAZJCT-GKAPJAKFSA-N. The full InChI is InChI=1S/C17H15F5N4O2/c1-8-7-26(16(27)28-8)14-13(19)6-23-15(25-14)24-9(2)11-4-3-10(5-12(11)18)17(20,21)22/h3-6,8-9H,7H2,1-2H3,(H,23,24,25)/t8?,9-/m0/s1.
What are the key properties of 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one?
3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 402.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).