2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide

C14H19F3N2OS — CID 18741261

IUPAC2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide
SMILESCC(C)c1ncccc1SCC(C)(C)NC(=O)C(F)(F)F
InChIInChI=1S/C14H19F3N2OS/c1-9(2)11-10(6-5-7-18-11)21-8-13(3,4)19-12(20)14(15,16)17/h5-7,9H,8H2,1-4H3,(H,19,20)
InChIKeyWBNNFALUNBOGLE-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.75
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide

2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide (PubChem CID 18741261) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide
PubChem CID18741261
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide
SMILESCC(C)c1ncccc1SCC(C)(C)NC(=O)C(F)(F)F
InChIInChI=1S/C14H19F3N2OS/c1-9(2)11-10(6-5-7-18-11)21-8-13(3,4)19-12(20)14(15,16)17/h5-7,9H,8H2,1-4H3,(H,19,20)
InChIKeyWBNNFALUNBOGLE-UHFFFAOYSA-N
XLogP3.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide (CID 18741261) is 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide is CC(C)c1ncccc1SCC(C)(C)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide?
The InChIKey is WBNNFALUNBOGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-9(2)11-10(6-5-7-18-11)21-8-13(3,4)19-12(20)14(15,16)17/h5-7,9H,8H2,1-4H3,(H,19,20).
What are the key properties of 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide?
2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide has a molecular weight of 320.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-methyl-1-[(2-propan-2-yl-3-pyridinyl)sulfanyl]propan-2-yl]acetamide is sourced from PubChem (CID 18741261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).