N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

C12H11F3N2OS — CID 47145329

IUPACN-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESC#CCNC(=O)C(C)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11F3N2OS/c1-3-6-16-11(18)8(2)19-10-5-4-9(7-17-10)12(13,14)15/h1,4-5,7-8H,6H2,2H3,(H,16,18)
InChIKeyHQQKVHDVQCGNQB-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.33
Rot. Bonds4

About N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 47145329) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID47145329
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC NameN-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESC#CCNC(=O)C(C)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11F3N2OS/c1-3-6-16-11(18)8(2)19-10-5-4-9(7-17-10)12(13,14)15/h1,4-5,7-8H,6H2,2H3,(H,16,18)
InChIKeyHQQKVHDVQCGNQB-UHFFFAOYSA-N
XLogP2.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (CID 47145329) is N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is C#CCNC(=O)C(C)Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is HQQKVHDVQCGNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-3-6-16-11(18)8(2)19-10-5-4-9(7-17-10)12(13,14)15/h1,4-5,7-8H,6H2,2H3,(H,16,18).
What are the key properties of N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 288.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 47145329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).