3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol

C22H20F5NO2S — CID 90418008

IUPAC3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCCO)c(F)c2F)cc1
InChIInChI=1S/C22H20F5NO2S/c1-2-13-5-7-15(8-6-13)20-16(21(31-28-20)22(25,26)27)12-30-17-10-9-14(4-3-11-29)18(23)19(17)24/h5-10,29H,2-4,11-12H2,1H3
InChIKeyDGNSAWFTEVANDS-UHFFFAOYSA-N
MW457.46 g/mol
LogP6.17
Rot. Bonds8

About 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol

3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol (PubChem CID 90418008) has the molecular formula C22H20F5NO2S and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol
PubChem CID90418008
Molecular FormulaC22H20F5NO2S
Molecular Weight457.46 g/mol
Exact Mass457.11
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCCO)c(F)c2F)cc1
InChIInChI=1S/C22H20F5NO2S/c1-2-13-5-7-15(8-6-13)20-16(21(31-28-20)22(25,26)27)12-30-17-10-9-14(4-3-11-29)18(23)19(17)24/h5-10,29H,2-4,11-12H2,1H3
InChIKeyDGNSAWFTEVANDS-UHFFFAOYSA-N
XLogP6.17
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol (CID 90418008) is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol is CCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCCO)c(F)c2F)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol?
The InChIKey is DGNSAWFTEVANDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5NO2S/c1-2-13-5-7-15(8-6-13)20-16(21(31-28-20)22(25,26)27)12-30-17-10-9-14(4-3-11-29)18(23)19(17)24/h5-10,29H,2-4,11-12H2,1H3.
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol?
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol has a molecular weight of 457.46 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-difluorophenyl]propan-1-ol is sourced from PubChem (CID 90418008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).