N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide

C16H20F3N3O — CID 50978486

IUPACN-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide
SMILESCC(=O)NCCC1=CCCN(Cc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C16H20F3N3O/c1-12(23)20-7-6-13-3-2-8-22(10-13)11-14-4-5-15(21-9-14)16(17,18)19/h3-5,9H,2,6-8,10-11H2,1H3,(H,20,23)
InChIKeyMIFHCKCMXLJYMP-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.76
Rot. Bonds5

About N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide

N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide (PubChem CID 50978486) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide
PubChem CID50978486
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC NameN-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide
SMILESCC(=O)NCCC1=CCCN(Cc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C16H20F3N3O/c1-12(23)20-7-6-13-3-2-8-22(10-13)11-14-4-5-15(21-9-14)16(17,18)19/h3-5,9H,2,6-8,10-11H2,1H3,(H,20,23)
InChIKeyMIFHCKCMXLJYMP-UHFFFAOYSA-N
XLogP2.76
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 447221
1-Cyclohexyl-3-(3-pyridylmethyl)urea
CID 650313
Medorinone
CID 5362132
2-[6-Cyano-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 9911960
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 11762405
N-(tert-butyl)-N'-(3-pyridylmethyl)urea
CID 290474
2-(Pyridin-3-yl)-6-(trifluoromethyl)pyrimidin-4-ol
CID 135410009
6-Methyl-2-(3-pyridinyl)-4-pyrimidinol
CID 135439676
n-Benzyl-2-(pyridin-2-yl)ethanamine
CID 238354
1,3'-bipyridinium, 1'-(3-(dimethylamino)propyl)-6'-hydroxy-4'-methyl-2'-oxo-, inner salt
CID 14669967
N-(pyridin-2-ylmethyl)acetamide
CID 5084090
3-(dimethylamino)-5-ethyl-6-methyl-4-(3-pyridylmethyl)-1H-pyridin-2-one
CID 486868

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide?
The IUPAC name of N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide (CID 50978486) is N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide is CC(=O)NCCC1=CCCN(Cc2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide?
The InChIKey is MIFHCKCMXLJYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-12(23)20-7-6-13-3-2-8-22(10-13)11-14-4-5-15(21-9-14)16(17,18)19/h3-5,9H,2,6-8,10-11H2,1H3,(H,20,23).
What are the key properties of N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide?
N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide has a molecular weight of 327.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 50978486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).