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

C23H21F4N3O3S — CID 1146220

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C23H21F4N3O3S/c1-32-18-8-3-14(11-19(18)33-2)9-10-28-21(31)13-34-22-29-17(12-20(30-22)23(25,26)27)15-4-6-16(24)7-5-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,31)
InChIKeyKFFBKNBSPMZLGT-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.77
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1146220) has the molecular formula C23H21F4N3O3S and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1146220
Molecular FormulaC23H21F4N3O3S
Molecular Weight495.50 g/mol
Exact Mass495.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C23H21F4N3O3S/c1-32-18-8-3-14(11-19(18)33-2)9-10-28-21(31)13-34-22-29-17(12-20(30-22)23(25,26)27)15-4-6-16(24)7-5-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,31)
InChIKeyKFFBKNBSPMZLGT-UHFFFAOYSA-N
XLogP4.77
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1146220) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is KFFBKNBSPMZLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O3S/c1-32-18-8-3-14(11-19(18)33-2)9-10-28-21(31)13-34-22-29-17(12-20(30-22)23(25,26)27)15-4-6-16(24)7-5-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 495.50 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1146220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).