(2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C19H19F3N6O4 — CID 167221828

IUPAC(2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCOc1cccc(-n2cc([C@H]3OC[C@H](Nc4nccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C19H19F3N6O4/c1-31-11-4-2-3-10(7-11)28-8-12(26-27-28)17-16(30)15(29)13(9-32-17)24-18-23-6-5-14(25-18)19(20,21)22/h2-8,13,15-17,29-30H,9H2,1H3,(H,23,24,25)/t13-,15+,16+,17+/m0/s1
InChIKeyOQKJYRFSYFTCSU-RKTXRCNFSA-N
MW452.39 g/mol
LogP1.36
Rot. Bonds5

About (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221828) has the molecular formula C19H19F3N6O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221828
Molecular FormulaC19H19F3N6O4
Molecular Weight452.39 g/mol
Exact Mass452.14
IUPAC Name(2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCOc1cccc(-n2cc([C@H]3OC[C@H](Nc4nccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C19H19F3N6O4/c1-31-11-4-2-3-10(7-11)28-8-12(26-27-28)17-16(30)15(29)13(9-32-17)24-18-23-6-5-14(25-18)19(20,21)22/h2-8,13,15-17,29-30H,9H2,1H3,(H,23,24,25)/t13-,15+,16+,17+/m0/s1
InChIKeyOQKJYRFSYFTCSU-RKTXRCNFSA-N
XLogP1.36
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221828) is (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is COc1cccc(-n2cc([C@H]3OC[C@H](Nc4nccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)c1.
What is the InChIKey of (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is OQKJYRFSYFTCSU-RKTXRCNFSA-N. The full InChI is InChI=1S/C19H19F3N6O4/c1-31-11-4-2-3-10(7-11)28-8-12(26-27-28)17-16(30)15(29)13(9-32-17)24-18-23-6-5-14(25-18)19(20,21)22/h2-8,13,15-17,29-30H,9H2,1H3,(H,23,24,25)/t13-,15+,16+,17+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 452.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[1-(3-methoxyphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).