(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C23H22F3N5O3 — CID 90451890

IUPAC(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C23H22F3N5O3/c1-13(16-6-7-18(28-11-16)15-4-3-5-17(10-15)23(24,25)26)29-21-27-9-8-20(30-21)31-19(14(2)32)12-34-22(31)33/h3-11,13-14,19,32H,12H2,1-2H3,(H,27,29,30)/t13-,14+,19+/m0/s1
InChIKeyBKVBSKXUIQWZHL-IQUTYRLHSA-N
MW473.46 g/mol
LogP4.44
Rot. Bonds6

About (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90451890) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90451890
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C23H22F3N5O3/c1-13(16-6-7-18(28-11-16)15-4-3-5-17(10-15)23(24,25)26)29-21-27-9-8-20(30-21)31-19(14(2)32)12-34-22(31)33/h3-11,13-14,19,32H,12H2,1-2H3,(H,27,29,30)/t13-,14+,19+/m0/s1
InChIKeyBKVBSKXUIQWZHL-IQUTYRLHSA-N
XLogP4.44
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]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-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90451890) is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is BKVBSKXUIQWZHL-IQUTYRLHSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-13(16-6-7-18(28-11-16)15-4-3-5-17(10-15)23(24,25)26)29-21-27-9-8-20(30-21)31-19(14(2)32)12-34-22(31)33/h3-11,13-14,19,32H,12H2,1-2H3,(H,27,29,30)/t13-,14+,19+/m0/s1.
What are the key properties of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 473.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).