2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide

C16H16F3N3OS — CID 19079133

IUPAC2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide
SMILESO=C(N(CCCSc1ccncc1)Cc1ccccn1)C(F)(F)F
InChIInChI=1S/C16H16F3N3OS/c17-16(18,19)15(23)22(12-13-4-1-2-7-21-13)10-3-11-24-14-5-8-20-9-6-14/h1-2,4-9H,3,10-12H2
InChIKeyWJYMNHCMVDZZAL-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.55
Rot. Bonds7

About 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide

2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide (PubChem CID 19079133) has the molecular formula C16H16F3N3OS and a molecular weight of 355.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide
PubChem CID19079133
Molecular FormulaC16H16F3N3OS
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Name2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide
SMILESO=C(N(CCCSc1ccncc1)Cc1ccccn1)C(F)(F)F
InChIInChI=1S/C16H16F3N3OS/c17-16(18,19)15(23)22(12-13-4-1-2-7-21-13)10-3-11-24-14-5-8-20-9-6-14/h1-2,4-9H,3,10-12H2
InChIKeyWJYMNHCMVDZZAL-UHFFFAOYSA-N
XLogP3.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide (CID 19079133) is 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide is O=C(N(CCCSc1ccncc1)Cc1ccccn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide?
The InChIKey is WJYMNHCMVDZZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OS/c17-16(18,19)15(23)22(12-13-4-1-2-7-21-13)10-3-11-24-14-5-8-20-9-6-14/h1-2,4-9H,3,10-12H2.
What are the key properties of 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide?
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide has a molecular weight of 355.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(pyridin-2-ylmethyl)-N-(3-pyridin-4-ylsulfanylpropyl)acetamide is sourced from PubChem (CID 19079133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).