N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C21H17ClF3N3O2S — CID 1146106

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H17ClF3N3O2S/c1-30-16-8-4-14(5-9-16)17-10-18(21(23,24)25)28-20(27-17)31-12-19(29)26-11-13-2-6-15(22)7-3-13/h2-10H,11-12H2,1H3,(H,26,29)
InChIKeyAVCBVKTTYRLGKK-UHFFFAOYSA-N
MW467.90 g/mol
LogP5.23
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1146106) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1146106
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H17ClF3N3O2S/c1-30-16-8-4-14(5-9-16)17-10-18(21(23,24)25)28-20(27-17)31-12-19(29)26-11-13-2-6-15(22)7-3-13/h2-10H,11-12H2,1H3,(H,26,29)
InChIKeyAVCBVKTTYRLGKK-UHFFFAOYSA-N
XLogP5.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1146106) is N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is AVCBVKTTYRLGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c1-30-16-8-4-14(5-9-16)17-10-18(21(23,24)25)28-20(27-17)31-12-19(29)26-11-13-2-6-15(22)7-3-13/h2-10H,11-12H2,1H3,(H,26,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 467.90 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1146106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).