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

C23H23F3N6O2 — CID 71542285

IUPAC(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3cccc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C23H23F3N6O2/c1-13(2)18-12-34-22(33)32(18)19-7-8-27-21(31-19)30-14(3)20-28-10-16(11-29-20)15-5-4-6-17(9-15)23(24,25)26/h4-11,13-14,18H,12H2,1-3H3,(H,27,30,31)/t14-,18+/m0/s1
InChIKeyGPTQTESJYSBSOC-KBXCAEBGSA-N
MW472.47 g/mol
LogP5.11
Rot. Bonds6

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

(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 71542285) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-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(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID71542285
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3cccc(C(F)(F)F)c3)cn2)n1
InChIInChI=1S/C23H23F3N6O2/c1-13(2)18-12-34-22(33)32(18)19-7-8-27-21(31-19)30-14(3)20-28-10-16(11-29-20)15-5-4-6-17(9-15)23(24,25)26/h4-11,13-14,18H,12H2,1-3H3,(H,27,30,31)/t14-,18+/m0/s1
InChIKeyGPTQTESJYSBSOC-KBXCAEBGSA-N
XLogP5.11
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-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 (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 71542285) is (4S)-4-propan-2-yl-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 (4S)-4-propan-2-yl-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 (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3cccc(C(F)(F)F)c3)cn2)n1.
What is the InChIKey of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is GPTQTESJYSBSOC-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-13(2)18-12-34-22(33)32(18)19-7-8-27-21(31-19)30-14(3)20-28-10-16(11-29-20)15-5-4-6-17(9-15)23(24,25)26/h4-11,13-14,18H,12H2,1-3H3,(H,27,30,31)/t14-,18+/m0/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-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 472.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-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 71542285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).