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

C22H22ClF3N6O2 — CID 151689665

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

(1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol (PubChem CID 151689665) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 g/mol. Its IUPAC name is (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol
• PubChem CID: 151689665
• Molecular Formula: C22H22ClF3N6O2
• Molecular Weight: 494.91 g/mol
• Exact Mass: 494.14
• IUPAC Name: (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol
• SMILES: C[C@H](Nc1nccc(N2COC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cc(Cl)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C22H22ClF3N6O2/c1-12(30-21-27-4-3-19(31-21)32-11-34-10-18(32)13(2)33)20-28-8-15(9-29-20)14-5-16(22(24,25)26)7-17(23)6-14/h3-9,12-13,18,33H,10-11H2,1-2H3,(H,27,30,31)/t12-,13+,18+/m0/s1
• InChIKey: RCHFBDKLMCUPAP-VEVIJQCQSA-N
• XLogP: 4.32
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.91
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol?

The IUPAC name of (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol (CID 151689665) is (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol.

What is the SMILES notation for (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol?

The canonical SMILES for (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol is C[C@H](Nc1nccc(N2COC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2cc(Cl)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol?

The InChIKey is RCHFBDKLMCUPAP-VEVIJQCQSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2/c1-12(30-21-27-4-3-19(31-21)32-11-34-10-18(32)13(2)33)20-28-8-15(9-29-20)14-5-16(22(24,25)26)7-17(23)6-14/h3-9,12-13,18,33H,10-11H2,1-2H3,(H,27,30,31)/t12-,13+,18+/m0/s1.

What are the key properties of (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol?

(1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol has a molecular weight of 494.91 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(4R)-3-[2-[[(1S)-1-[5-[3-chloro-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-4-yl]ethanol is sourced from PubChem (CID 151689665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).