2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide

C22H20F3N3O2S — CID 3144651

IUPAC2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC(C)c3ccccc3)n2)cc1
InChIInChI=1S/C22H20F3N3O2S/c1-14(15-6-4-3-5-7-15)26-20(29)13-31-21-27-18(12-19(28-21)22(23,24)25)16-8-10-17(30-2)11-9-16/h3-12,14H,13H2,1-2H3,(H,26,29)
InChIKeyGNQGDNUEYCQBKH-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.14
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide

2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide (PubChem CID 3144651) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
PubChem CID3144651
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC(C)c3ccccc3)n2)cc1
InChIInChI=1S/C22H20F3N3O2S/c1-14(15-6-4-3-5-7-15)26-20(29)13-31-21-27-18(12-19(28-21)22(23,24)25)16-8-10-17(30-2)11-9-16/h3-12,14H,13H2,1-2H3,(H,26,29)
InChIKeyGNQGDNUEYCQBKH-UHFFFAOYSA-N
XLogP5.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide (CID 3144651) is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC(C)c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?
The InChIKey is GNQGDNUEYCQBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c1-14(15-6-4-3-5-7-15)26-20(29)13-31-21-27-18(12-19(28-21)22(23,24)25)16-8-10-17(30-2)11-9-16/h3-12,14H,13H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide?
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide has a molecular weight of 447.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 3144651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).