2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide

C19H14F4N4OS — CID 993309

IUPAC2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccncc1
InChIInChI=1S/C19H14F4N4OS/c20-14-3-1-13(2-4-14)15-9-16(19(21,22)23)27-18(26-15)29-11-17(28)25-10-12-5-7-24-8-6-12/h1-9H,10-11H2,(H,25,28)
InChIKeyNSELKHMHZJLHKK-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.11
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 993309) has the molecular formula C19H14F4N4OS and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
PubChem CID993309
Molecular FormulaC19H14F4N4OS
Molecular Weight422.41 g/mol
Exact Mass422.08
IUPAC Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccncc1
InChIInChI=1S/C19H14F4N4OS/c20-14-3-1-13(2-4-14)15-9-16(19(21,22)23)27-18(26-15)29-11-17(28)25-10-12-5-7-24-8-6-12/h1-9H,10-11H2,(H,25,28)
InChIKeyNSELKHMHZJLHKK-UHFFFAOYSA-N
XLogP4.11
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide (CID 993309) is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccncc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is NSELKHMHZJLHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4OS/c20-14-3-1-13(2-4-14)15-9-16(19(21,22)23)27-18(26-15)29-11-17(28)25-10-12-5-7-24-8-6-12/h1-9H,10-11H2,(H,25,28).
What are the key properties of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 422.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 993309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).