(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

C25H24F5N3O3S2 — CID 10579006

IUPAC(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
SMILESC[C@@H](SC1COC(/C=C/c2ccc(SC(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H24F5N3O3S2/c1-16(24(34,13-33-15-31-14-32-33)21-8-5-18(26)10-22(21)27)37-20-11-35-23(36-12-20)9-4-17-2-6-19(7-3-17)38-25(28,29)30/h2-10,14-16,20,23,34H,11-13H2,1H3/b9-4+/t16-,20?,23?,24-/m1/s1
InChIKeyLNGLLPZFFYXGKM-PLEUPMGASA-N
MW573.61 g/mol
LogP5.63
Rot. Bonds9

About (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

(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 (PubChem CID 10579006) has the molecular formula C25H24F5N3O3S2 and a molecular weight of 573.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10579006
Molecular FormulaC25H24F5N3O3S2
Molecular Weight573.61 g/mol
Exact Mass573.12
IUPAC Name(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
SMILESC[C@@H](SC1COC(/C=C/c2ccc(SC(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H24F5N3O3S2/c1-16(24(34,13-33-15-31-14-32-33)21-8-5-18(26)10-22(21)27)37-20-11-35-23(36-12-20)9-4-17-2-6-19(7-3-17)38-25(28,29)30/h2-10,14-16,20,23,34H,11-13H2,1H3/b9-4+/t16-,20?,23?,24-/m1/s1
InChIKeyLNGLLPZFFYXGKM-PLEUPMGASA-N
XLogP5.63
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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)-3-[[2-[2-(4-nitrophenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54397378
(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
(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
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
(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
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
(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
(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
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
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
3-[4-[(E)-2-(4-chlorophenyl)ethenyl]cyclohexyl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18363300

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](SC1COC(/C=C/c2ccc(SC(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (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?
The InChIKey is LNGLLPZFFYXGKM-PLEUPMGASA-N. The full InChI is InChI=1S/C25H24F5N3O3S2/c1-16(24(34,13-33-15-31-14-32-33)21-8-5-18(26)10-22(21)27)37-20-11-35-23(36-12-20)9-4-17-2-6-19(7-3-17)38-25(28,29)30/h2-10,14-16,20,23,34H,11-13H2,1H3/b9-4+/t16-,20?,23?,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.61 g/mol, XLogP of 5.63, 9 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)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 10579006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).