N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C20H20F3N5O2S — CID 3144648

IUPACN-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCCn3ccnc3)n2)cc1
InChIInChI=1S/C20H20F3N5O2S/c1-30-15-5-3-14(4-6-15)16-11-17(20(21,22)23)27-19(26-16)31-12-18(29)25-7-2-9-28-10-8-24-13-28/h3-6,8,10-11,13H,2,7,9,12H2,1H3,(H,25,29)
InChIKeySUZVLKWWXMBWOO-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.67
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3144648) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID3144648
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCCn3ccnc3)n2)cc1
InChIInChI=1S/C20H20F3N5O2S/c1-30-15-5-3-14(4-6-15)16-11-17(20(21,22)23)27-19(26-16)31-12-18(29)25-7-2-9-28-10-8-24-13-28/h3-6,8,10-11,13H,2,7,9,12H2,1H3,(H,25,29)
InChIKeySUZVLKWWXMBWOO-UHFFFAOYSA-N
XLogP3.67
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 3144648) is N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCCn3ccnc3)n2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SUZVLKWWXMBWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-30-15-5-3-14(4-6-15)16-11-17(20(21,22)23)27-19(26-16)31-12-18(29)25-7-2-9-28-10-8-24-13-28/h3-6,8,10-11,13H,2,7,9,12H2,1H3,(H,25,29).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 451.47 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3144648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).