[(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate

C14H16F3N3O5 — CID 171557123

IUPAC[(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)COC[C@@H]1OC(C)=O
InChIInChI=1S/C14H16F3N3O5/c1-7(21)24-10-6-23-5-9(12(10)25-8(2)22)19-13-18-4-3-11(20-13)14(15,16)17/h3-4,9-10,12H,5-6H2,1-2H3,(H,18,19,20)/t9-,10-,12+/m0/s1
InChIKeyAEYHLRHYDUWZCU-JBLDHEPKSA-N
MW363.29 g/mol
LogP1.17
Rot. Bonds4

About [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate

[(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate (PubChem CID 171557123) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
PubChem CID171557123
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Name[(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)COC[C@@H]1OC(C)=O
InChIInChI=1S/C14H16F3N3O5/c1-7(21)24-10-6-23-5-9(12(10)25-8(2)22)19-13-18-4-3-11(20-13)14(15,16)17/h3-4,9-10,12H,5-6H2,1-2H3,(H,18,19,20)/t9-,10-,12+/m0/s1
InChIKeyAEYHLRHYDUWZCU-JBLDHEPKSA-N
XLogP1.17
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate (CID 171557123) is [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](Nc2nccc(C(F)(F)F)n2)COC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The InChIKey is AEYHLRHYDUWZCU-JBLDHEPKSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-7(21)24-10-6-23-5-9(12(10)25-8(2)22)19-13-18-4-3-11(20-13)14(15,16)17/h3-4,9-10,12H,5-6H2,1-2H3,(H,18,19,20)/t9-,10-,12+/m0/s1.
What are the key properties of [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
[(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate has a molecular weight of 363.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate is sourced from PubChem (CID 171557123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).