2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide

C23H17F2N3O2S — CID 4773593

IUPAC2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
SMILESO=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1cccc2ccccc12
InChIInChI=1S/C23H17F2N3O2S/c24-22(25)30-17-8-3-7-16(13-17)19-11-12-26-23(28-19)31-14-21(29)27-20-10-4-6-15-5-1-2-9-18(15)20/h1-13,22H,14H2,(H,27,29)
InChIKeyUEALPTXJLFFYKP-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.63
Rot. Bonds7

About 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide

2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide (PubChem CID 4773593) has the molecular formula C23H17F2N3O2S and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
PubChem CID4773593
Molecular FormulaC23H17F2N3O2S
Molecular Weight437.47 g/mol
Exact Mass437.10
IUPAC Name2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
SMILESO=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1cccc2ccccc12
InChIInChI=1S/C23H17F2N3O2S/c24-22(25)30-17-8-3-7-16(13-17)19-11-12-26-23(28-19)31-14-21(29)27-20-10-4-6-15-5-1-2-9-18(15)20/h1-13,22H,14H2,(H,27,29)
InChIKeyUEALPTXJLFFYKP-UHFFFAOYSA-N
XLogP5.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide (CID 4773593) is 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide is O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)Nc1cccc2ccccc12.
What is the InChIKey of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide?
The InChIKey is UEALPTXJLFFYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S/c24-22(25)30-17-8-3-7-16(13-17)19-11-12-26-23(28-19)31-14-21(29)27-20-10-4-6-15-5-1-2-9-18(15)20/h1-13,22H,14H2,(H,27,29).
What are the key properties of 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide?
2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide has a molecular weight of 437.47 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 4773593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).