(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol

C32H29F2N3O2 — CID 10744649

IUPAC(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol
SMILESC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C32H29F2N3O2/c1-24(31(38,21-37-23-35-22-36-37)29-18-17-28(33)19-30(29)34)20-39-32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-19,22-24,38H,20-21H2,1H3/t24-,31-/m0/s1
InChIKeyRYFLPPDHFZWDIZ-DLLPINGYSA-N
MW525.60 g/mol
LogP6.09
Rot. Bonds10

About (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol

(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol (PubChem CID 10744649) has the molecular formula C32H29F2N3O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol.

Molecular Properties

Compound Name(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol
PubChem CID10744649
Molecular FormulaC32H29F2N3O2
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol
SMILESC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C32H29F2N3O2/c1-24(31(38,21-37-23-35-22-36-37)29-18-17-28(33)19-30(29)34)20-39-32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-19,22-24,38H,20-21H2,1H3/t24-,31-/m0/s1
InChIKeyRYFLPPDHFZWDIZ-DLLPINGYSA-N
XLogP6.09
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3S)-2-(2,4-difluorophenyl)-3-phenylmethoxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139974274
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148491
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148076
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(1R,2R)-2-(2,4-difluorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482139

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol?
The IUPAC name of (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol (CID 10744649) is (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol.
What is the SMILES notation for (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol?
The canonical SMILES for (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol is C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol?
The InChIKey is RYFLPPDHFZWDIZ-DLLPINGYSA-N. The full InChI is InChI=1S/C32H29F2N3O2/c1-24(31(38,21-37-23-35-22-36-37)29-18-17-28(33)19-30(29)34)20-39-32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-19,22-24,38H,20-21H2,1H3/t24-,31-/m0/s1.
What are the key properties of (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol?
(2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol has a molecular weight of 525.60 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-trityloxybutan-2-ol is sourced from PubChem (CID 10744649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).