N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C15H13ClF3N3O3S — CID 24634213

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)c(OC)cc1Cl
InChIInChI=1S/C15H13ClF3N3O3S/c1-24-10-6-9(11(25-2)5-8(10)16)21-13(23)7-26-14-20-4-3-12(22-14)15(17,18)19/h3-6H,7H2,1-2H3,(H,21,23)
InChIKeyADUMMCQDFXVRFE-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.90
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 24634213) has the molecular formula C15H13ClF3N3O3S and a molecular weight of 407.80 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID24634213
Molecular FormulaC15H13ClF3N3O3S
Molecular Weight407.80 g/mol
Exact Mass407.03
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)c(OC)cc1Cl
InChIInChI=1S/C15H13ClF3N3O3S/c1-24-10-6-9(11(25-2)5-8(10)16)21-13(23)7-26-14-20-4-3-12(22-14)15(17,18)19/h3-6H,7H2,1-2H3,(H,21,23)
InChIKeyADUMMCQDFXVRFE-UHFFFAOYSA-N
XLogP3.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 24634213) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1cc(NC(=O)CSc2nccc(C(F)(F)F)n2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is ADUMMCQDFXVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O3S/c1-24-10-6-9(11(25-2)5-8(10)16)21-13(23)7-26-14-20-4-3-12(22-14)15(17,18)19/h3-6H,7H2,1-2H3,(H,21,23).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 407.80 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 24634213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).