N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C20H12ClF3N4OS — CID 21382890

IUPACN-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H12ClF3N4OS/c21-14-7-6-13(10-25)15(8-14)26-18(29)11-30-19-27-16(12-4-2-1-3-5-12)9-17(28-19)20(22,23)24/h1-9H,11H2,(H,26,29)
InChIKeyRUBVSUBYXVAIGV-UHFFFAOYSA-N
MW448.86 g/mol
LogP5.42
Rot. Bonds5

About N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 21382890) has the molecular formula C20H12ClF3N4OS and a molecular weight of 448.86 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID21382890
Molecular FormulaC20H12ClF3N4OS
Molecular Weight448.86 g/mol
Exact Mass448.04
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H12ClF3N4OS/c21-14-7-6-13(10-25)15(8-14)26-18(29)11-30-19-27-16(12-4-2-1-3-5-12)9-17(28-19)20(22,23)24/h1-9H,11H2,(H,26,29)
InChIKeyRUBVSUBYXVAIGV-UHFFFAOYSA-N
XLogP5.42
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.86
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-cyanophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 21383075
N-(5-chloro-2-cyanophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383051
N-(2-cyanophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383139
N-(3-chloro-4-fluorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140813
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146071
N-(3,5-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140912
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 2231260
N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21382912
N-(3,4-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 2722048
N-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3144670
N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3143654

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 21382890) is N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is RUBVSUBYXVAIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4OS/c21-14-7-6-13(10-25)15(8-14)26-18(29)11-30-19-27-16(12-4-2-1-3-5-12)9-17(28-19)20(22,23)24/h1-9H,11H2,(H,26,29).
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 448.86 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 21382890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).