N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C21H16F5N3O2S — CID 1166598

IUPACN-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H16F5N3O2S/c1-31-14-5-2-12(3-6-14)17-11-18(21(24,25)26)29-20(28-17)32-9-8-19(30)27-16-7-4-13(22)10-15(16)23/h2-7,10-11H,8-9H2,1H3,(H,27,30)
InChIKeyIUVPIZISSBUEEC-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.57
Rot. Bonds7

About N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1166598) has the molecular formula C21H16F5N3O2S and a molecular weight of 469.44 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1166598
Molecular FormulaC21H16F5N3O2S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC NameN-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C21H16F5N3O2S/c1-31-14-5-2-12(3-6-14)17-11-18(21(24,25)26)29-20(28-17)32-9-8-19(30)27-16-7-4-13(22)10-15(16)23/h2-7,10-11H,8-9H2,1H3,(H,27,30)
InChIKeyIUVPIZISSBUEEC-UHFFFAOYSA-N
XLogP5.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1166598) is N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(F)cc3F)n2)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is IUVPIZISSBUEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O2S/c1-31-14-5-2-12(3-6-14)17-11-18(21(24,25)26)29-20(28-17)32-9-8-19(30)27-16-7-4-13(22)10-15(16)23/h2-7,10-11H,8-9H2,1H3,(H,27,30).
What are the key properties of N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 469.44 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1166598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).