2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide

C22H21F3N4O3 — CID 162566267

IUPAC2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(C(=O)NCc2cnc(OCC(F)(F)F)c(C3=CCCC=C3)c2)ccn1
InChIInChI=1S/C22H21F3N4O3/c1-14(30)29-19-10-17(7-8-26-19)20(31)27-11-15-9-18(16-5-3-2-4-6-16)21(28-12-15)32-13-22(23,24)25/h3,5-10,12H,2,4,11,13H2,1H3,(H,27,31)(H,26,29,30)
InChIKeyOELSPZOCUGIQKH-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.04
Rot. Bonds7

About 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide

2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide (PubChem CID 162566267) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
PubChem CID162566267
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(C(=O)NCc2cnc(OCC(F)(F)F)c(C3=CCCC=C3)c2)ccn1
InChIInChI=1S/C22H21F3N4O3/c1-14(30)29-19-10-17(7-8-26-19)20(31)27-11-15-9-18(16-5-3-2-4-6-16)21(28-12-15)32-13-22(23,24)25/h3,5-10,12H,2,4,11,13H2,1H3,(H,27,31)(H,26,29,30)
InChIKeyOELSPZOCUGIQKH-UHFFFAOYSA-N
XLogP4.04
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-acetamido-N-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509489
N-[[5-ethyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510188
2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(2-methylphenyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 162566269
2-acetamido-N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-(furan-2-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 160992762
N-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-[(1-methylcyclopropanecarbonyl)amino]pyridine-4-carboxamide
CID 67509188
2-acetamido-N-[[5-fluoro-2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509106
N-[[6-(2,2-difluoro-3-methylbut-3-enoxy)-5-methyl-3-pyridinyl]methyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 162566103
2-acetamido-N-methyl-N-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67509894
2-acetamido-N-[[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 87426751
2-(2-methylpropanoylamino)-N-[[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 87426299
N-[[5-ethyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
CID 161266007
2-acetamido-N-[[3-methyl-5-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 67509879

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide (CID 162566267) is 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide is CC(=O)Nc1cc(C(=O)NCc2cnc(OCC(F)(F)F)c(C3=CCCC=C3)c2)ccn1.
What is the InChIKey of 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide?
The InChIKey is OELSPZOCUGIQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-14(30)29-19-10-17(7-8-26-19)20(31)27-11-15-9-18(16-5-3-2-4-6-16)21(28-12-15)32-13-22(23,24)25/h3,5-10,12H,2,4,11,13H2,1H3,(H,27,31)(H,26,29,30).
What are the key properties of 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide?
2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[5-cyclohexa-1,5-dien-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 162566267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).