N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C19H14ClF3N4OS — CID 3145627

IUPACN-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H14ClF3N4OS/c1-11(17(28)25-13-8-5-9-24-16(13)20)29-18-26-14(12-6-3-2-4-7-12)10-15(27-18)19(21,22)23/h2-11H,1H3,(H,25,28)
InChIKeyGMTODCWBZIZXFT-UHFFFAOYSA-N
MW438.86 g/mol
LogP5.33
Rot. Bonds5

About N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 3145627) has the molecular formula C19H14ClF3N4OS and a molecular weight of 438.86 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID3145627
Molecular FormulaC19H14ClF3N4OS
Molecular Weight438.86 g/mol
Exact Mass438.05
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H14ClF3N4OS/c1-11(17(28)25-13-8-5-9-24-16(13)20)29-18-26-14(12-6-3-2-4-7-12)10-15(27-18)19(21,22)23/h2-11H,1H3,(H,25,28)
InChIKeyGMTODCWBZIZXFT-UHFFFAOYSA-N
XLogP5.33
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
2-(2,6-Dichloropyridin-4-ylamino)-6-(3-acetamidophenyl)-pyrazine
CID 11523639
N-(2-chloro-3-pyridinyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2576333
1-(3-chloro-2-pyridinyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 145963080
N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(pyrimidin-2-ylthio)acetamide
CID 798500
N-(2-Chlorophenyl)-2-{[1-(3-methylphenyl)-4-phenyl-1H-imidazol-2-YL]sulfanyl}acetamide
CID 4105381
2-[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-pyrimidin-2-ylacetamide
CID 2225078
2-(2-(2-(5-Chloro-2-(6-methylpyridin-3-ylamino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294782
1-(2-(2-(5-Chloro-2-((6-(trifluoromethyl)pyridin-3-yl)amino)pyrimidin-4-yl)ethyl)phenyl)cyclopropanecarboxamide
CID 73296571
2-(2-(5-Chloro-2-(pyridin-3-ylamino)pyrimidin-4-ylethyl)phenyl)propanamide
CID 73297210
N-(4-Chloro-2-fluorophenyl)-2-(2-{[(3-fluorophenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)acetamide
CID 16011785
N-(2-chloro-3-pyridinyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2083071

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 3145627) is N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is GMTODCWBZIZXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4OS/c1-11(17(28)25-13-8-5-9-24-16(13)20)29-18-26-14(12-6-3-2-4-7-12)10-15(27-18)19(21,22)23/h2-11H,1H3,(H,25,28).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 438.86 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 3145627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).