2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C18H14F3N3OS2 — CID 1140873

IUPAC2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C18H14F3N3OS2/c19-18(20,21)15-9-14(12-5-2-1-3-6-12)23-17(24-15)27-11-16(25)22-10-13-7-4-8-26-13/h1-9H,10-11H2,(H,22,25)
InChIKeyZPXUXISKYLODOU-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.63
Rot. Bonds6

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

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1140873) has the molecular formula C18H14F3N3OS2 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1140873
Molecular FormulaC18H14F3N3OS2
Molecular Weight409.46 g/mol
Exact Mass409.05
IUPAC Name2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C18H14F3N3OS2/c19-18(20,21)15-9-14(12-5-2-1-3-6-12)23-17(24-15)27-11-16(25)22-10-13-7-4-8-26-13/h1-9H,10-11H2,(H,22,25)
InChIKeyZPXUXISKYLODOU-UHFFFAOYSA-N
XLogP4.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Cyclopentyl-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1442575
N-butyl-2-(2-propylquinazolin-4-yl)sulfanylacetamide
CID 3221482
2-(2-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 2566746
2-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 24205505
2-(4-methylsulfonylphenyl)-N-[(5-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456591
2-(2-Phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201967
N-Benzyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 993268
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 993301
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1140856
N-(tert-butyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]ace tamide
CID 1146213
N-Isobutyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1152385
N-[2-(tert-butyl)phenyl]-2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthi o]acetamide
CID 1152412

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 1140873) is 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1cccs1.
What is the InChIKey of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ZPXUXISKYLODOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3OS2/c19-18(20,21)15-9-14(12-5-2-1-3-6-12)23-17(24-15)27-11-16(25)22-10-13-7-4-8-26-13/h1-9H,10-11H2,(H,22,25).
What are the key properties of 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 409.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1140873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).