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

C19H19F3N6O3 — CID 175626497

IUPAC(2R,3R,4R,5S)-2-[1-(3-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCc1cccc(-n2cc([C@H]3OC[C@H](Nc4nccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C19H19F3N6O3/c1-10-3-2-4-11(7-10)28-8-12(26-27-28)17-16(30)15(29)13(9-31-17)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
InChIKeyBVYRBBMWHGNXAP-RKTXRCNFSA-N
MW436.39 g/mol
LogP1.66
Rot. Bonds4

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

(2R,3R,4R,5S)-2-[1-(3-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 175626497) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[1-(3-methylphenyl)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-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID175626497
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name(2R,3R,4R,5S)-2-[1-(3-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCc1cccc(-n2cc([C@H]3OC[C@H](Nc4nccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)c1
InChIInChI=1S/C19H19F3N6O3/c1-10-3-2-4-11(7-10)28-8-12(26-27-28)17-16(30)15(29)13(9-31-17)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
InChIKeyBVYRBBMWHGNXAP-RKTXRCNFSA-N
XLogP1.66
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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]acetamide
CID 176825499
N-(2,3-dimethylcyclopentyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64923601
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3,4-diol
CID 171557748
2-[1-(3-methylphenyl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191456
N-[2-(3,4-difluorophenyl)oxolan-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133435434
2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl]ethanol
CID 133496440
N-(2-chlorocyclohexyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 65029086
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
1-(3-methylphenyl)-4-(4-methylphenyl)triazole
CID 153378101
1-(3,5-dimethylmorpholin-4-yl)-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]ethanone
CID 118324470
6-cyclopropyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-yl]pyridazin-3-one
CID 126939021
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133438923

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[1-(3-methylphenyl)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-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 175626497) is (2R,3R,4R,5S)-2-[1-(3-methylphenyl)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-methylphenyl)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-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is Cc1cccc(-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-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is BVYRBBMWHGNXAP-RKTXRCNFSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-10-3-2-4-11(7-10)28-8-12(26-27-28)17-16(30)15(29)13(9-31-17)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-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[1-(3-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 436.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[1-(3-methylphenyl)triazol-4-yl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 175626497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).