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

C18H13F4N3OS2 — CID 993301

IUPAC2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C18H13F4N3OS2/c19-12-5-3-11(4-6-12)14-8-15(18(20,21)22)25-17(24-14)28-10-16(26)23-9-13-2-1-7-27-13/h1-8H,9-10H2,(H,23,26)
InChIKeyOGCRNKFPSWNCQW-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.77
Rot. Bonds6

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

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 993301) has the molecular formula C18H13F4N3OS2 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID993301
Molecular FormulaC18H13F4N3OS2
Molecular Weight427.45 g/mol
Exact Mass427.04
IUPAC Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C18H13F4N3OS2/c19-12-5-3-11(4-6-12)14-8-15(18(20,21)22)25-17(24-14)28-10-16(26)23-9-13-2-1-7-27-13/h1-8H,9-10H2,(H,23,26)
InChIKeyOGCRNKFPSWNCQW-UHFFFAOYSA-N
XLogP4.77
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]benzamide
CID 1263771
2-fluoro-N-({[4-thien-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino}carbonyl)benzamide
CID 1516842
2-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 24205505
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
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 993299
N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1140856
2-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1140873
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
N-(2,6-dimethylphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152424

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 993301) is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1cccs1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is OGCRNKFPSWNCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3OS2/c19-12-5-3-11(4-6-12)14-8-15(18(20,21)22)25-17(24-14)28-10-16(26)23-9-13-2-1-7-27-13/h1-8H,9-10H2,(H,23,26).
What are the key properties of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 427.45 g/mol, XLogP of 4.77, 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-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 993301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).