2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C14H12F3N3OS — CID 4271129

IUPAC2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CSc1ncccn1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3OS/c15-14(16,17)11-4-1-3-10(7-11)8-20-12(21)9-22-13-18-5-2-6-19-13/h1-7H,8-9H2,(H,20,21)
InChIKeyMXGCSXCNQICVLG-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.90
Rot. Bonds5

About 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 4271129) has the molecular formula C14H12F3N3OS and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID4271129
Molecular FormulaC14H12F3N3OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC Name2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(CSc1ncccn1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3OS/c15-14(16,17)11-4-1-3-10(7-11)8-20-12(21)9-22-13-18-5-2-6-19-13/h1-7H,8-9H2,(H,20,21)
InChIKeyMXGCSXCNQICVLG-UHFFFAOYSA-N
XLogP2.90
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 582245
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
2-(6-phenylpyridazin-3-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 6402505
N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158484
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100648412
2-(3-aminopyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 62102363
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162886
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 42741419

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 4271129) is 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CSc1ncccn1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MXGCSXCNQICVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS/c15-14(16,17)11-4-1-3-10(7-11)8-20-12(21)9-22-13-18-5-2-6-19-13/h1-7H,8-9H2,(H,20,21).
What are the key properties of 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 327.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 4271129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).