3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide

C21H19F3N4O2S — CID 1166581

IUPAC3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccn3)n2)cc1
InChIInChI=1S/C21H19F3N4O2S/c1-30-16-7-5-14(6-8-16)17-12-18(21(22,23)24)28-20(27-17)31-11-9-19(29)26-13-15-4-2-3-10-25-15/h2-8,10,12H,9,11,13H2,1H3,(H,26,29)
InChIKeyPFAIRZUKWORONO-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.36
Rot. Bonds8

About 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 1166581) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
PubChem CID1166581
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccn3)n2)cc1
InChIInChI=1S/C21H19F3N4O2S/c1-30-16-7-5-14(6-8-16)17-12-18(21(22,23)24)28-20(27-17)31-11-9-19(29)26-13-15-4-2-3-10-25-15/h2-8,10,12H,9,11,13H2,1H3,(H,26,29)
InChIKeyPFAIRZUKWORONO-UHFFFAOYSA-N
XLogP4.36
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 1166581) is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccccn3)n2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is PFAIRZUKWORONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-30-16-7-5-14(6-8-16)17-12-18(21(22,23)24)28-20(27-17)31-11-9-19(29)26-13-15-4-2-3-10-25-15/h2-8,10,12H,9,11,13H2,1H3,(H,26,29).
What are the key properties of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide?
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 448.47 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 1166581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).