(2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol

C28H22F5N5O4 — CID 171776290

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol
SMILESC[C@@H](c1cc(-c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2)no1)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIInChI=1S/C28H22F5N5O4/c1-17(27(39,15-38-16-34-36-37-38)23-10-7-20(29)12-24(23)30)26-13-25(35-42-26)19-5-8-21(9-6-19)40-14-18-3-2-4-22(11-18)41-28(31,32)33/h2-13,16-17,39H,14-15H2,1H3/t17-,27+/m0/s1
InChIKeyNRPBWMVBSGTHMJ-CBZJRKILSA-N
MW587.51 g/mol
LogP5.78
Rot. Bonds10

About (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol (PubChem CID 171776290) has the molecular formula C28H22F5N5O4 and a molecular weight of 587.51 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol
PubChem CID171776290
Molecular FormulaC28H22F5N5O4
Molecular Weight587.51 g/mol
Exact Mass587.16
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol
SMILESC[C@@H](c1cc(-c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2)no1)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIInChI=1S/C28H22F5N5O4/c1-17(27(39,15-38-16-34-36-37-38)23-10-7-20(29)12-24(23)30)26-13-25(35-42-26)19-5-8-21(9-6-19)40-14-18-3-2-4-22(11-18)41-28(31,32)33/h2-13,16-17,39H,14-15H2,1H3/t17-,27+/m0/s1
InChIKeyNRPBWMVBSGTHMJ-CBZJRKILSA-N
XLogP5.78
TPSA108.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]-1-(tetrazol-1-yl)butan-2-ol
CID 171776307
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
(2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol
CID 171759347
3-methyl-1-(tetrazol-1-yl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]butan-2-ol
CID 118443718
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methoxyphenyl)pyrazin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71138859
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759869
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71139365
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
(2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759384
1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
CID 143173489
(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-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 86567844

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol (CID 171776290) is (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol is C[C@@H](c1cc(-c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2)no1)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol?
The InChIKey is NRPBWMVBSGTHMJ-CBZJRKILSA-N. The full InChI is InChI=1S/C28H22F5N5O4/c1-17(27(39,15-38-16-34-36-37-38)23-10-7-20(29)12-24(23)30)26-13-25(35-42-26)19-5-8-21(9-6-19)40-14-18-3-2-4-22(11-18)41-28(31,32)33/h2-13,16-17,39H,14-15H2,1H3/t17-,27+/m0/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol has a molecular weight of 587.51 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]butan-2-ol is sourced from PubChem (CID 171776290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).