[(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate

C16H18F3N3O7 — CID 171558532

IUPAC[(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O7/c1-7(23)27-10-6-26-14(29-9(3)25)12(13(10)28-8(2)24)22-15-20-5-4-11(21-15)16(17,18)19/h4-5,10,12-14H,6H2,1-3H3,(H,20,21,22)/t10-,12+,13-,14+/m0/s1
InChIKeyDDWJWXFWBRKJFZ-AHLTXXRQSA-N
MW421.33 g/mol
LogP1.06
Rot. Bonds5

About [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate

[(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate (PubChem CID 171558532) has the molecular formula C16H18F3N3O7 and a molecular weight of 421.33 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
PubChem CID171558532
Molecular FormulaC16H18F3N3O7
Molecular Weight421.33 g/mol
Exact Mass421.11
IUPAC Name[(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N3O7/c1-7(23)27-10-6-26-14(29-9(3)25)12(13(10)28-8(2)24)22-15-20-5-4-11(21-15)16(17,18)19/h4-5,10,12-14H,6H2,1-3H3,(H,20,21,22)/t10-,12+,13-,14+/m0/s1
InChIKeyDDWJWXFWBRKJFZ-AHLTXXRQSA-N
XLogP1.06
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180187
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221419
(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221580
(2R,3R,4R,5R,6S)-2-ethyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221613
[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
CID 167221688
2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 167221771
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-sulfanylethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221860
N-[(3R,4R,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 168087305
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 169581747
2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 170982694

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate (CID 171558532) is [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate is CC(=O)O[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The InChIKey is DDWJWXFWBRKJFZ-AHLTXXRQSA-N. The full InChI is InChI=1S/C16H18F3N3O7/c1-7(23)27-10-6-26-14(29-9(3)25)12(13(10)28-8(2)24)22-15-20-5-4-11(21-15)16(17,18)19/h4-5,10,12-14H,6H2,1-3H3,(H,20,21,22)/t10-,12+,13-,14+/m0/s1.
What are the key properties of [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
[(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate has a molecular weight of 421.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate is sourced from PubChem (CID 171558532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).