N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C20H15F4N3OS — CID 993300

IUPACN-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccccc1
InChIInChI=1S/C20H15F4N3OS/c21-15-8-6-14(7-9-15)16-10-17(20(22,23)24)27-19(26-16)29-12-18(28)25-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,25,28)
InChIKeyFIVZQRGRSCJDBZ-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.71
Rot. Bonds6

About N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 993300) has the molecular formula C20H15F4N3OS and a molecular weight of 421.42 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID993300
Molecular FormulaC20H15F4N3OS
Molecular Weight421.42 g/mol
Exact Mass421.09
IUPAC NameN-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccccc1
InChIInChI=1S/C20H15F4N3OS/c21-15-8-6-14(7-9-15)16-10-17(20(22,23)24)27-19(26-16)29-12-18(28)25-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,25,28)
InChIKeyFIVZQRGRSCJDBZ-UHFFFAOYSA-N
XLogP4.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 993300) is N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is FIVZQRGRSCJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3OS/c21-15-8-6-14(7-9-15)16-10-17(20(22,23)24)27-19(26-16)29-12-18(28)25-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,25,28).
What are the key properties of N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 421.42 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 993300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).