(2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C23H24F2N4O3S — CID 59970570

IUPAC(2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(SC1COC(/C=C/c2cccnc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N4O3S/c1-16(33-19-11-31-22(32-12-19)7-4-17-3-2-8-26-10-17)23(30,13-29-15-27-14-28-29)20-6-5-18(24)9-21(20)25/h2-10,14-16,19,22,30H,11-13H2,1H3/b7-4+/t16?,19?,22?,23-/m1/s1
InChIKeyFKHIRXXFRVREEQ-KXMIUPJKSA-N
MW474.53 g/mol
LogP3.42
Rot. Bonds8

About (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 59970570) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID59970570
Molecular FormulaC23H24F2N4O3S
Molecular Weight474.53 g/mol
Exact Mass474.15
IUPAC Name(2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(SC1COC(/C=C/c2cccnc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N4O3S/c1-16(33-19-11-31-22(32-12-19)7-4-17-3-2-8-26-10-17)23(30,13-29-15-27-14-28-29)20-6-5-18(24)9-21(20)25/h2-10,14-16,19,22,30H,11-13H2,1H3/b7-4+/t16?,19?,22?,23-/m1/s1
InChIKeyFKHIRXXFRVREEQ-KXMIUPJKSA-N
XLogP3.42
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10768273
(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 10579006
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54397378
(3R)-3-[[2-[4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 91080501
(3R)-3-[[2-[(1E,3E)-4-(6-chloro-3-pyridinyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 59972509
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 6481116
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10792398
3-[[2-[(1E,3E)-4-[4-(difluoromethylidene-fluoro-oxo-λ6-sulfanyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20693050
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(1E,3E)-4-[4-(trifluoromethylsulfinyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363281
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363336
2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20692898
3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139781552

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 59970570) is (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(SC1COC(/C=C/c2cccnc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is FKHIRXXFRVREEQ-KXMIUPJKSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-16(33-19-11-31-22(32-12-19)7-4-17-3-2-8-26-10-17)23(30,13-29-15-27-14-28-29)20-6-5-18(24)9-21(20)25/h2-10,14-16,19,22,30H,11-13H2,1H3/b7-4+/t16?,19?,22?,23-/m1/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 474.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-pyridin-3-ylethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 59970570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).