N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C20H24F4N4OS — CID 3144678

IUPACN-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H24F4N4OS/c1-3-28(4-2)11-5-10-25-18(29)13-30-19-26-16(12-17(27-19)20(22,23)24)14-6-8-15(21)9-7-14/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,25,29)
InChIKeyQUNJDUKCZGAQAJ-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.24
Rot. Bonds10

About N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3144678) has the molecular formula C20H24F4N4OS and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID3144678
Molecular FormulaC20H24F4N4OS
Molecular Weight444.50 g/mol
Exact Mass444.16
IUPAC NameN-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H24F4N4OS/c1-3-28(4-2)11-5-10-25-18(29)13-30-19-26-16(12-17(27-19)20(22,23)24)14-6-8-15(21)9-7-14/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,25,29)
InChIKeyQUNJDUKCZGAQAJ-UHFFFAOYSA-N
XLogP4.24
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 3144678) is N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QUNJDUKCZGAQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N4OS/c1-3-28(4-2)11-5-10-25-18(29)13-30-19-26-16(12-17(27-19)20(22,23)24)14-6-8-15(21)9-7-14/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,25,29).
What are the key properties of N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 444.50 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3144678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).