2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide

C20H16ClF2N3O3S — CID 17023305

IUPAC2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)ccc1OC(F)F
InChIInChI=1S/C20H16ClF2N3O3S/c1-28-17-10-14(6-7-16(17)29-19(22)23)25-18(27)11-30-20-24-9-8-15(26-20)12-2-4-13(21)5-3-12/h2-10,19H,11H2,1H3,(H,25,27)
InChIKeyVESCITJDDHEKLE-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.14
Rot. Bonds8

About 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide

2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide (PubChem CID 17023305) has the molecular formula C20H16ClF2N3O3S and a molecular weight of 451.88 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
PubChem CID17023305
Molecular FormulaC20H16ClF2N3O3S
Molecular Weight451.88 g/mol
Exact Mass451.06
IUPAC Name2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)ccc1OC(F)F
InChIInChI=1S/C20H16ClF2N3O3S/c1-28-17-10-14(6-7-16(17)29-19(22)23)25-18(27)11-30-20-24-9-8-15(26-20)12-2-4-13(21)5-3-12/h2-10,19H,11H2,1H3,(H,25,27)
InChIKeyVESCITJDDHEKLE-UHFFFAOYSA-N
XLogP5.14
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide (CID 17023305) is 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide is COc1cc(NC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)ccc1OC(F)F.
What is the InChIKey of 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide?
The InChIKey is VESCITJDDHEKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O3S/c1-28-17-10-14(6-7-16(17)29-19(22)23)25-18(27)11-30-20-24-9-8-15(26-20)12-2-4-13(21)5-3-12/h2-10,19H,11H2,1H3,(H,25,27).
What are the key properties of 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide?
2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide has a molecular weight of 451.88 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide is sourced from PubChem (CID 17023305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).