N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C13H9F4N3OS — CID 20913719

IUPACN-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2cccc(F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C13H9F4N3OS/c1-22-12-18-6-9(10(20-12)13(15,16)17)11(21)19-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,19,21)
InChIKeyYXBZQKNZNYNZCV-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.61
Rot. Bonds3

About N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 20913719) has the molecular formula C13H9F4N3OS and a molecular weight of 331.29 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID20913719
Molecular FormulaC13H9F4N3OS
Molecular Weight331.29 g/mol
Exact Mass331.04
IUPAC NameN-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2cccc(F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C13H9F4N3OS/c1-22-12-18-6-9(10(20-12)13(15,16)17)11(21)19-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,19,21)
InChIKeyYXBZQKNZNYNZCV-UHFFFAOYSA-N
XLogP3.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913741
N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913742
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913721
N-(4-fluorophenyl)-4-(3-hydroxyanilino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 91453117
N-(3-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 139177364
N-(3-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 24685793
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764
2-chloro-N-(4-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 2780354
4,5-difluoro-N-(3-fluorophenyl)-2-methylbenzamide
CID 686471
3-amino-N-(3-fluorophenyl)pyridine-4-carboxamide
CID 23633068
4-amino-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 81235930

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 20913719) is N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2cccc(F)c2)c(C(F)(F)F)n1.
What is the InChIKey of N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is YXBZQKNZNYNZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3OS/c1-22-12-18-6-9(10(20-12)13(15,16)17)11(21)19-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,19,21).
What are the key properties of N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 331.29 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 20913719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).