(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol

C24H24F5N3O3 — CID 44572080

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol
SMILESC[C@@H](CC1COC(c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H24F5N3O3/c1-15(23(33,12-32-14-30-13-31-32)20-7-6-19(25)9-21(20)26)8-16-10-34-22(35-11-16)17-2-4-18(5-3-17)24(27,28)29/h2-7,9,13-16,22,33H,8,10-12H2,1H3/t15-,16?,22?,23+/m0/s1
InChIKeyZBXMGXVFDUNSIB-HSQWHVRASA-N
MW497.46 g/mol
LogP4.85
Rot. Bonds7

About (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol (PubChem CID 44572080) has the molecular formula C24H24F5N3O3 and a molecular weight of 497.46 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol
PubChem CID44572080
Molecular FormulaC24H24F5N3O3
Molecular Weight497.46 g/mol
Exact Mass497.17
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol
SMILESC[C@@H](CC1COC(c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H24F5N3O3/c1-15(23(33,12-32-14-30-13-31-32)20-7-6-19(25)9-21(20)26)8-16-10-34-22(35-11-16)17-2-4-18(5-3-17)24(27,28)29/h2-7,9,13-16,22,33H,8,10-12H2,1H3/t15-,16?,22?,23+/m0/s1
InChIKeyZBXMGXVFDUNSIB-HSQWHVRASA-N
XLogP4.85
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol with MolForge

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Related Compounds

N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide
CID 10483190
6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide
CID 18766345
N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide
CID 20605135
2-(2,4-difluorophenyl)-3-methyl-4-[2-[4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139793685
4-[(1E,3E)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile
CID 139793681
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide
CID 18766347
2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 10122185
4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-methylphenyl)benzamide
CID 44572454
(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)-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-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)quinazolin-4-one
CID 18975203

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol (CID 44572080) is (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol is C[C@@H](CC1COC(c2ccc(C(F)(F)F)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol?
The InChIKey is ZBXMGXVFDUNSIB-HSQWHVRASA-N. The full InChI is InChI=1S/C24H24F5N3O3/c1-15(23(33,12-32-14-30-13-31-32)20-7-6-19(25)9-21(20)26)8-16-10-34-22(35-11-16)17-2-4-18(5-3-17)24(27,28)29/h2-7,9,13-16,22,33H,8,10-12H2,1H3/t15-,16?,22?,23+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol has a molecular weight of 497.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol is sourced from PubChem (CID 44572080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).