(3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H16F6N4O3 — CID 175024289

IUPAC(3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](OCc1cc(-c2cc(F)c(F)c(F)c2F)no1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H16F6N4O3/c1-11(22(33,8-32-10-29-9-30-32)15-3-2-12(23)4-16(15)24)34-7-13-5-18(31-35-13)14-6-17(25)20(27)21(28)19(14)26/h2-6,9-11,33H,7-8H2,1H3/t11-,22?/m1/s1
InChIKeyQZCGJRADQNVJHS-FAYKFVSFSA-N
MW498.38 g/mol
LogP4.26
Rot. Bonds8

About (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol

(3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 175024289) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID175024289
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Name(3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](OCc1cc(-c2cc(F)c(F)c(F)c2F)no1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H16F6N4O3/c1-11(22(33,8-32-10-29-9-30-32)15-3-2-12(23)4-16(15)24)34-7-13-5-18(31-35-13)14-6-17(25)20(27)21(28)19(14)26/h2-6,9-11,33H,7-8H2,1H3/t11-,22?/m1/s1
InChIKeyQZCGJRADQNVJHS-FAYKFVSFSA-N
XLogP4.26
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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
(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
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methoxy]butan-2-ol
CID 175025581
(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
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
3-(2,4-difluorophenyl)-3-hydroxy-N,2-dimethyl-4-(1,2,4-triazol-1-yl)butanamide
CID 70521324
(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)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(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
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 175024289) is (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](OCc1cc(-c2cc(F)c(F)c(F)c2F)no1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is QZCGJRADQNVJHS-FAYKFVSFSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-11(22(33,8-32-10-29-9-30-32)15-3-2-12(23)4-16(15)24)34-7-13-5-18(31-35-13)14-6-17(25)20(27)21(28)19(14)26/h2-6,9-11,33H,7-8H2,1H3/t11-,22?/m1/s1.
What are the key properties of (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 498.38 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,4-difluorophenyl)-3-[[3-(2,3,4,5-tetrafluorophenyl)-1,2-oxazol-5-yl]methoxy]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 175024289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).