4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

C19H22F3N3O3S — CID 134202074

IUPAC4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(OC2CCCN(c3cc(C(F)(F)F)nc(SC)n3)C2)cc1OC
InChIInChI=1S/C19H22F3N3O3S/c1-26-14-7-6-12(9-15(14)27-2)28-13-5-4-8-25(11-13)17-10-16(19(20,21)22)23-18(24-17)29-3/h6-7,9-10,13H,4-5,8,11H2,1-3H3
InChIKeyCJTZZHBQMBPKOW-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.28
Rot. Bonds6

About 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (PubChem CID 134202074) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
PubChem CID134202074
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(OC2CCCN(c3cc(C(F)(F)F)nc(SC)n3)C2)cc1OC
InChIInChI=1S/C19H22F3N3O3S/c1-26-14-7-6-12(9-15(14)27-2)28-13-5-4-8-25(11-13)17-10-16(19(20,21)22)23-18(24-17)29-3/h6-7,9-10,13H,4-5,8,11H2,1-3H3
InChIKeyCJTZZHBQMBPKOW-UHFFFAOYSA-N
XLogP4.28
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (CID 134202074) is 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is COc1ccc(OC2CCCN(c3cc(C(F)(F)F)nc(SC)n3)C2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is CJTZZHBQMBPKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-26-14-7-6-12(9-15(14)27-2)28-13-5-4-8-25(11-13)17-10-16(19(20,21)22)23-18(24-17)29-3/h6-7,9-10,13H,4-5,8,11H2,1-3H3.
What are the key properties of 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 429.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenoxy)piperidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134202074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).