methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C13H15F3N2O3S — CID 91654805

IUPACmethyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1cc(C(F)(F)F)cc(N2CCOCC2)n1
InChIInChI=1S/C13H15F3N2O3S/c1-20-12(19)8-22-11-7-9(13(14,15)16)6-10(17-11)18-2-4-21-5-3-18/h6-7H,2-5,8H2,1H3
InChIKeyKAEJLVVHAOEBEO-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 91654805) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID91654805
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Namemethyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1cc(C(F)(F)F)cc(N2CCOCC2)n1
InChIInChI=1S/C13H15F3N2O3S/c1-20-12(19)8-22-11-7-9(13(14,15)16)6-10(17-11)18-2-4-21-5-3-18/h6-7H,2-5,8H2,1H3
InChIKeyKAEJLVVHAOEBEO-UHFFFAOYSA-N
XLogP2.20
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122294072
2-[[3-bromo-6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 57368052
methyl 2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylacetate
CID 4548131
N-(6-morpholin-4-yl-3-pyridinyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55498018
2-(4,6-dimorpholin-4-ylpyrimidin-2-yl)sulfanylacetic acid
CID 23993191
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122295248
2-ethylsulfanyl-4-methyl-6-morpholin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 67287002
N-[2-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxyethyl]-3-(trifluoromethyl)benzamide
CID 90491773
methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
CID 80885528
methyl 2-[6-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]pyrazin-2-yl]sulfanylacetate
CID 96535594
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylpropan-2-one
CID 4580656
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122333618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 91654805) is methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1cc(C(F)(F)F)cc(N2CCOCC2)n1.
What is the InChIKey of methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is KAEJLVVHAOEBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-20-12(19)8-22-11-7-9(13(14,15)16)6-10(17-11)18-2-4-21-5-3-18/h6-7H,2-5,8H2,1H3.
What are the key properties of methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 336.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 91654805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).