(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H19F3N6O2 — CID 167434937

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](OCc1cn(-c2ccccc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H19F3N6O2/c1-14(32-10-16-9-30(28-27-16)20-5-3-2-4-18(20)23)21(31,11-29-13-25-12-26-29)17-7-6-15(22)8-19(17)24/h2-9,12-14,31H,10-11H2,1H3/t14-,21-/m1/s1
InChIKeyLAIQERNBORNTIP-SPLOXXLWSA-N
MW444.42 g/mol
LogP2.77
Rot. Bonds8

About (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 167434937) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID167434937
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](OCc1cn(-c2ccccc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H19F3N6O2/c1-14(32-10-16-9-30(28-27-16)20-5-3-2-4-18(20)23)21(31,11-29-13-25-12-26-29)17-7-6-15(22)8-19(17)24/h2-9,12-14,31H,10-11H2,1H3/t14-,21-/m1/s1
InChIKeyLAIQERNBORNTIP-SPLOXXLWSA-N
XLogP2.77
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2,5-difluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 167434946
(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 167434938
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104
2-(2,4-difluorophenyl)-3-[1-(2,6-difluorophenyl)triazol-4-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 122536854
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175025315
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(3R)-3-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175024974
(2R,3R)-2-(2,4-difluorophenyl)-3-[1-(2,4-difluorophenyl)piperidin-4-yl]oxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357542
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N'-methoxybenzenecarboximidamide
CID 173310393

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 167434937) is (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](OCc1cn(-c2ccccc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is LAIQERNBORNTIP-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-14(32-10-16-9-30(28-27-16)20-5-3-2-4-18(20)23)21(31,11-29-13-25-12-26-29)17-7-6-15(22)8-19(17)24/h2-9,12-14,31H,10-11H2,1H3/t14-,21-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 444.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[[1-(2-fluorophenyl)triazol-4-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 167434937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).