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

C21H17F4N3O2S — CID 1166591

IUPACN-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C21H17F4N3O2S/c1-30-14-8-6-13(7-9-14)17-12-18(21(23,24)25)28-20(27-17)31-11-10-19(29)26-16-5-3-2-4-15(16)22/h2-9,12H,10-11H2,1H3,(H,26,29)
InChIKeyHBCPDSOQJCAHLG-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.43
Rot. Bonds7

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

N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1166591) has the molecular formula C21H17F4N3O2S and a molecular weight of 451.45 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1166591
Molecular FormulaC21H17F4N3O2S
Molecular Weight451.45 g/mol
Exact Mass451.10
IUPAC NameN-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C21H17F4N3O2S/c1-30-14-8-6-13(7-9-14)17-12-18(21(23,24)25)28-20(27-17)31-11-10-19(29)26-16-5-3-2-4-15(16)22/h2-9,12H,10-11H2,1H3,(H,26,29)
InChIKeyHBCPDSOQJCAHLG-UHFFFAOYSA-N
XLogP5.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1166591) is N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccccc3F)n2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is HBCPDSOQJCAHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2S/c1-30-14-8-6-13(7-9-14)17-12-18(21(23,24)25)28-20(27-17)31-11-10-19(29)26-16-5-3-2-4-15(16)22/h2-9,12H,10-11H2,1H3,(H,26,29).
What are the key properties of N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 451.45 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1166591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).