2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide

C15H10F3N3OS — CID 168522034

IUPAC2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)10-1-6-14(20-9-10)23-12-4-2-11(3-5-12)21-13(22)7-8-19/h1-6,9H,7H2,(H,21,22)
InChIKeyPBTXYIOOQUXKHE-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.10
Rot. Bonds4

About 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide

2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide (PubChem CID 168522034) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide
PubChem CID168522034
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)10-1-6-14(20-9-10)23-12-4-2-11(3-5-12)21-13(22)7-8-19/h1-6,9H,7H2,(H,21,22)
InChIKeyPBTXYIOOQUXKHE-UHFFFAOYSA-N
XLogP4.10
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide (CID 168522034) is 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide is N#CCC(=O)Nc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide?
The InChIKey is PBTXYIOOQUXKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c16-15(17,18)10-1-6-14(20-9-10)23-12-4-2-11(3-5-12)21-13(22)7-8-19/h1-6,9H,7H2,(H,21,22).
What are the key properties of 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide?
2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide has a molecular weight of 337.33 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 168522034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).