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

C20H15ClF5NO2S — CID 85472360

IUPAC3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
SMILESOCCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H15ClF5NO2S/c21-13-5-3-12(4-6-13)17-14(19(30-27-17)20(24,25)26)10-29-18-15(22)8-11(2-1-7-28)9-16(18)23/h3-6,8-9,28H,1-2,7,10H2
InChIKeyDOJOZUKGHFQBGQ-UHFFFAOYSA-N
MW463.86 g/mol
LogP6.26
Rot. Bonds7

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

3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol (PubChem CID 85472360) has the molecular formula C20H15ClF5NO2S and a molecular weight of 463.86 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
PubChem CID85472360
Molecular FormulaC20H15ClF5NO2S
Molecular Weight463.86 g/mol
Exact Mass463.04
IUPAC Name3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol
SMILESOCCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H15ClF5NO2S/c21-13-5-3-12(4-6-13)17-14(19(30-27-17)20(24,25)26)10-29-18-15(22)8-11(2-1-7-28)9-16(18)23/h3-6,8-9,28H,1-2,7,10H2
InChIKeyDOJOZUKGHFQBGQ-UHFFFAOYSA-N
XLogP6.26
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.86
LogP ≤ 56.26
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-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol (CID 85472360) is 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol is OCCCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
The InChIKey is DOJOZUKGHFQBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF5NO2S/c21-13-5-3-12(4-6-13)17-14(19(30-27-17)20(24,25)26)10-29-18-15(22)8-11(2-1-7-28)9-16(18)23/h3-6,8-9,28H,1-2,7,10H2.
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol?
3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol has a molecular weight of 463.86 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propan-1-ol is sourced from PubChem (CID 85472360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).