(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol

C18H23F3N6O4 — CID 167221604

IUPAC(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol
SMILESC=CCO[C@H]1O[C@H](Cn2cc(CO)nn2)[C@H](O)[C@H](C)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N6O4/c1-3-6-30-16-14(24-17-22-5-4-13(23-17)18(19,20)21)10(2)15(29)12(31-16)8-27-7-11(9-28)25-26-27/h3-5,7,10,12,14-16,28-29H,1,6,8-9H2,2H3,(H,22,23,24)/t10-,12-,14-,15-,16+/m1/s1
InChIKeyRKXITYDJFXJDHB-NUBFFXPESA-N
MW444.41 g/mol
LogP0.98
Rot. Bonds8

About (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol

(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 167221604) has the molecular formula C18H23F3N6O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID167221604
Molecular FormulaC18H23F3N6O4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol
SMILESC=CCO[C@H]1O[C@H](Cn2cc(CO)nn2)[C@H](O)[C@H](C)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N6O4/c1-3-6-30-16-14(24-17-22-5-4-13(23-17)18(19,20)21)10(2)15(29)12(31-16)8-27-7-11(9-28)25-26-27/h3-5,7,10,12,14-16,28-29H,1,6,8-9H2,2H3,(H,22,23,24)/t10-,12-,14-,15-,16+/m1/s1
InChIKeyRKXITYDJFXJDHB-NUBFFXPESA-N
XLogP0.98
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol (CID 167221604) is (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol is C=CCO[C@H]1O[C@H](Cn2cc(CO)nn2)[C@H](O)[C@H](C)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is RKXITYDJFXJDHB-NUBFFXPESA-N. The full InChI is InChI=1S/C18H23F3N6O4/c1-3-6-30-16-14(24-17-22-5-4-13(23-17)18(19,20)21)10(2)15(29)12(31-16)8-27-7-11(9-28)25-26-27/h3-5,7,10,12,14-16,28-29H,1,6,8-9H2,2H3,(H,22,23,24)/t10-,12-,14-,15-,16+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol?
(2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 444.41 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]-4-methyl-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 167221604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).