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

C21H18F3N3O3S — CID 5018506

IUPACN-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccc(O)c3)n2)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-30-16-7-5-13(6-8-16)17-12-18(21(22,23)24)27-20(26-17)31-10-9-19(29)25-14-3-2-4-15(28)11-14/h2-8,11-12,28H,9-10H2,1H3,(H,25,29)
InChIKeyPOULXSMETUMBDC-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.00
Rot. Bonds7

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

N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 5018506) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID5018506
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccc(O)c3)n2)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-30-16-7-5-13(6-8-16)17-12-18(21(22,23)24)27-20(26-17)31-10-9-19(29)25-14-3-2-4-15(28)11-14/h2-8,11-12,28H,9-10H2,1H3,(H,25,29)
InChIKeyPOULXSMETUMBDC-UHFFFAOYSA-N
XLogP5.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 3148396
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 645050
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164861
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 1166175
N-(2-cyanophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383139
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146071
1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146103

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 5018506) is N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cccc(O)c3)n2)cc1.
What is the InChIKey of N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is POULXSMETUMBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-30-16-7-5-13(6-8-16)17-12-18(21(22,23)24)27-20(26-17)31-10-9-19(29)25-14-3-2-4-15(28)11-14/h2-8,11-12,28H,9-10H2,1H3,(H,25,29).
What are the key properties of N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 449.45 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 5018506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).