3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide

C21H18F3N3O2S — CID 4229734

IUPAC3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-29-16-9-7-14(8-10-16)17-13-18(21(22,23)24)27-20(26-17)30-12-11-19(28)25-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,25,28)
InChIKeyPTIYPIHXTCKOSU-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.29
Rot. Bonds7

About 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide (PubChem CID 4229734) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide
PubChem CID4229734
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H18F3N3O2S/c1-29-16-9-7-14(8-10-16)17-13-18(21(22,23)24)27-20(26-17)30-12-11-19(28)25-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,25,28)
InChIKeyPTIYPIHXTCKOSU-UHFFFAOYSA-N
XLogP5.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide (CID 4229734) is 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is PTIYPIHXTCKOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-29-16-9-7-14(8-10-16)17-13-18(21(22,23)24)27-20(26-17)30-12-11-19(28)25-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,25,28).
What are the key properties of 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide?
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 433.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 4229734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).