N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C19H16F3N3O2S — CID 1152505

IUPACN-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C19H16F3N3O2S/c1-11-5-6-13(8-12(11)2)23-17(26)10-28-18-24-14(15-4-3-7-27-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)
InChIKeyBSTLSJKPNCPFLA-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.10
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152505) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152505
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC NameN-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C19H16F3N3O2S/c1-11-5-6-13(8-12(11)2)23-17(26)10-28-18-24-14(15-4-3-7-27-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)
InChIKeyBSTLSJKPNCPFLA-UHFFFAOYSA-N
XLogP5.10
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152505) is N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is BSTLSJKPNCPFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-11-5-6-13(8-12(11)2)23-17(26)10-28-18-24-14(15-4-3-7-27-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26).
What are the key properties of N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 407.42 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).