3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol

C21H20F3NO3S — CID 90443730

IUPAC3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol
SMILESCOc1ccc(-c2nsc(CF)c2COc2c(F)cc(CCCO)cc2F)cc1
InChIInChI=1S/C21H20F3NO3S/c1-27-15-6-4-14(5-7-15)20-16(19(11-22)29-25-20)12-28-21-17(23)9-13(3-2-8-26)10-18(21)24/h4-7,9-10,26H,2-3,8,11-12H2,1H3
InChIKeyBHMULJHUAYVOOK-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.07
Rot. Bonds9

About 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol

3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol (PubChem CID 90443730) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol
PubChem CID90443730
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol
SMILESCOc1ccc(-c2nsc(CF)c2COc2c(F)cc(CCCO)cc2F)cc1
InChIInChI=1S/C21H20F3NO3S/c1-27-15-6-4-14(5-7-15)20-16(19(11-22)29-25-20)12-28-21-17(23)9-13(3-2-8-26)10-18(21)24/h4-7,9-10,26H,2-3,8,11-12H2,1H3
InChIKeyBHMULJHUAYVOOK-UHFFFAOYSA-N
XLogP5.07
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol?
The IUPAC name of 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol (CID 90443730) is 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol.
What is the SMILES notation for 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol?
The canonical SMILES for 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol is COc1ccc(-c2nsc(CF)c2COc2c(F)cc(CCCO)cc2F)cc1.
What is the InChIKey of 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol?
The InChIKey is BHMULJHUAYVOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-27-15-6-4-14(5-7-15)20-16(19(11-22)29-25-20)12-28-21-17(23)9-13(3-2-8-26)10-18(21)24/h4-7,9-10,26H,2-3,8,11-12H2,1H3.
What are the key properties of 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol?
3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol has a molecular weight of 423.46 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[5-(fluoromethyl)-3-(4-methoxyphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 90443730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).