4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine

C16H18F3N3O2S — CID 3758277

IUPAC4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine
SMILESCc1ccsc1CN1CCOC(COc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H18F3N3O2S/c1-11-3-7-25-13(11)9-22-5-6-23-12(8-22)10-24-15-20-4-2-14(21-15)16(17,18)19/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyWIJLBWNVGDAZMI-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.15
Rot. Bonds5

About 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine

4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine (PubChem CID 3758277) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine.

Molecular Properties

Compound Name4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine
PubChem CID3758277
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine
SMILESCc1ccsc1CN1CCOC(COc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H18F3N3O2S/c1-11-3-7-25-13(11)9-22-5-6-23-12(8-22)10-24-15-20-4-2-14(21-15)16(17,18)19/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyWIJLBWNVGDAZMI-UHFFFAOYSA-N
XLogP3.15
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine?
The IUPAC name of 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine (CID 3758277) is 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine.
What is the SMILES notation for 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine?
The canonical SMILES for 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine is Cc1ccsc1CN1CCOC(COc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine?
The InChIKey is WIJLBWNVGDAZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-11-3-7-25-13(11)9-22-5-6-23-12(8-22)10-24-15-20-4-2-14(21-15)16(17,18)19/h2-4,7,12H,5-6,8-10H2,1H3.
What are the key properties of 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine?
4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine has a molecular weight of 373.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylthiophen-2-yl)methyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholine is sourced from PubChem (CID 3758277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).