N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

C15H18F3N3OS — CID 42897568

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1ccc(C(F)(F)F)cn1)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H18F3N3OS/c1-9(2)14(4,8-19)21-13(22)10(3)23-12-6-5-11(7-20-12)15(16,17)18/h5-7,9-10H,1-4H3,(H,21,22)
InChIKeyCOYLWDYQFIFPRD-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.64
Rot. Bonds5

About N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 42897568) has the molecular formula C15H18F3N3OS and a molecular weight of 345.39 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID42897568
Molecular FormulaC15H18F3N3OS
Molecular Weight345.39 g/mol
Exact Mass345.11
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1ccc(C(F)(F)F)cn1)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H18F3N3OS/c1-9(2)14(4,8-19)21-13(22)10(3)23-12-6-5-11(7-20-12)15(16,17)18/h5-7,9-10H,1-4H3,(H,21,22)
InChIKeyCOYLWDYQFIFPRD-UHFFFAOYSA-N
XLogP3.64
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (CID 42897568) is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is CC(Sc1ccc(C(F)(F)F)cn1)C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is COYLWDYQFIFPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3OS/c1-9(2)14(4,8-19)21-13(22)10(3)23-12-6-5-11(7-20-12)15(16,17)18/h5-7,9-10H,1-4H3,(H,21,22).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 345.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 42897568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).