N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C24H24F3N3O4S — CID 1146131

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C24H24F3N3O4S/c1-32-17-7-5-16(6-8-17)18-13-21(24(25,26)27)30-23(29-18)35-14-22(31)28-11-10-15-4-9-19(33-2)20(12-15)34-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,28,31)
InChIKeyCPOOCTSPVOIMNT-UHFFFAOYSA-N
MW507.53 g/mol
LogP4.64
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1146131) has the molecular formula C24H24F3N3O4S and a molecular weight of 507.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1146131
Molecular FormulaC24H24F3N3O4S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C24H24F3N3O4S/c1-32-17-7-5-16(6-8-17)18-13-21(24(25,26)27)30-23(29-18)35-14-22(31)28-11-10-15-4-9-19(33-2)20(12-15)34-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,28,31)
InChIKeyCPOOCTSPVOIMNT-UHFFFAOYSA-N
XLogP4.64
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1146131) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CPOOCTSPVOIMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4S/c1-32-17-7-5-16(6-8-17)18-13-21(24(25,26)27)30-23(29-18)35-14-22(31)28-11-10-15-4-9-19(33-2)20(12-15)34-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,28,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 507.53 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1146131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).