[2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol

C16H18F3N3O2S — CID 87764031

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol
SMILESCC1CN(c2c(CO)cc(-c3nnc(CF)s3)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H18F3N3O2S/c1-8-5-22(6-9(2)24-8)15-10(7-23)3-11(13(18)14(15)19)16-21-20-12(4-17)25-16/h3,8-9,23H,4-7H2,1-2H3
InChIKeyXPTNHAYMZZHDGL-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.06
Rot. Bonds4

About [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol

[2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol (PubChem CID 87764031) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol
PubChem CID87764031
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol
SMILESCC1CN(c2c(CO)cc(-c3nnc(CF)s3)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H18F3N3O2S/c1-8-5-22(6-9(2)24-8)15-10(7-23)3-11(13(18)14(15)19)16-21-20-12(4-17)25-16/h3,8-9,23H,4-7H2,1-2H3
InChIKeyXPTNHAYMZZHDGL-UHFFFAOYSA-N
XLogP3.06
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol (CID 87764031) is [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol is CC1CN(c2c(CO)cc(-c3nnc(CF)s3)c(F)c2F)CC(C)O1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol?
The InChIKey is XPTNHAYMZZHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-8-5-22(6-9(2)24-8)15-10(7-23)3-11(13(18)14(15)19)16-21-20-12(4-17)25-16/h3,8-9,23H,4-7H2,1-2H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol?
[2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol has a molecular weight of 373.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol is sourced from PubChem (CID 87764031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).