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

C17H17F4N3OS — CID 1146213

IUPACN-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H17F4N3OS/c1-16(2,3)24-14(25)9-26-15-22-12(8-13(23-15)17(19,20)21)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3,(H,24,25)
InChIKeyNTLWNVGDCVDIQP-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.31
Rot. Bonds4

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

N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1146213) has the molecular formula C17H17F4N3OS and a molecular weight of 387.40 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1146213
Molecular FormulaC17H17F4N3OS
Molecular Weight387.40 g/mol
Exact Mass387.10
IUPAC NameN-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H17F4N3OS/c1-16(2,3)24-14(25)9-26-15-22-12(8-13(23-15)17(19,20)21)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3,(H,24,25)
InChIKeyNTLWNVGDCVDIQP-UHFFFAOYSA-N
XLogP4.31
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1146213) is N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is NTLWNVGDCVDIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3OS/c1-16(2,3)24-14(25)9-26-15-22-12(8-13(23-15)17(19,20)21)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3,(H,24,25).
What are the key properties of N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 387.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1146213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).