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

C22H20F4N6O2 — CID 90416054

IUPAC(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H20F4N6O2/c1-12(23)17-11-34-21(33)32(17)18-6-7-27-20(31-18)30-13(2)19-28-9-15(10-29-19)14-4-3-5-16(8-14)22(24,25)26/h3-10,12-13,17H,11H2,1-2H3,(H,27,30,31)/t12-,13-,17+/m0/s1
InChIKeyGTAFXDBHZDQKBP-GDZNZVCISA-N
MW476.43 g/mol
LogP4.81
Rot. Bonds6

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

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90416054) has the molecular formula C22H20F4N6O2 and a molecular weight of 476.43 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90416054
Molecular FormulaC22H20F4N6O2
Molecular Weight476.43 g/mol
Exact Mass476.16
IUPAC Name(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C22H20F4N6O2/c1-12(23)17-11-34-21(33)32(17)18-6-7-27-20(31-18)30-13(2)19-28-9-15(10-29-19)14-4-3-5-16(8-14)22(24,25)26/h3-10,12-13,17H,11H2,1-2H3,(H,27,30,31)/t12-,13-,17+/m0/s1
InChIKeyGTAFXDBHZDQKBP-GDZNZVCISA-N
XLogP4.81
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90416054) is (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncc(-c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is GTAFXDBHZDQKBP-GDZNZVCISA-N. The full InChI is InChI=1S/C22H20F4N6O2/c1-12(23)17-11-34-21(33)32(17)18-6-7-27-20(31-18)30-13(2)19-28-9-15(10-29-19)14-4-3-5-16(8-14)22(24,25)26/h3-10,12-13,17H,11H2,1-2H3,(H,27,30,31)/t12-,13-,17+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 476.43 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90416054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).