2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide

C22H20F3N3O2 — CID 123445658

IUPAC2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
SMILESO=C(C=Cc1ccc(NC(=O)C(F)(F)F)nc1)N1CCC=C(c2ccccc2)CC1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)21(30)27-19-10-8-16(15-26-19)9-11-20(29)28-13-4-7-18(12-14-28)17-5-2-1-3-6-17/h1-3,5-11,15H,4,12-14H2,(H,26,27,30)
InChIKeyHYYPASTUGJKGBT-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.30
Rot. Bonds4

About 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide

2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 123445658) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
PubChem CID123445658
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
SMILESO=C(C=Cc1ccc(NC(=O)C(F)(F)F)nc1)N1CCC=C(c2ccccc2)CC1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)21(30)27-19-10-8-16(15-26-19)9-11-20(29)28-13-4-7-18(12-14-28)17-5-2-1-3-6-17/h1-3,5-11,15H,4,12-14H2,(H,26,27,30)
InChIKeyHYYPASTUGJKGBT-UHFFFAOYSA-N
XLogP4.30
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide
CID 90061315
N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide
CID 90061178
N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide
CID 123159211
2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide
CID 90061177
3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 123227594
(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 90061188
4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 73295371
4-acetyl-7-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 123344178
6-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-1'-(2,2,2-trifluoroacetyl)spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123168576
(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one
CID 90225438
N-[5-[3-oxo-3-(5-phenyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)prop-1-enyl]-2-pyridinyl]-2-pyridin-4-ylacetamide
CID 123401535
N-[5-[(E)-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-2-methylpyrazole-3-carboxamide
CID 144568228

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide (CID 123445658) is 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide is O=C(C=Cc1ccc(NC(=O)C(F)(F)F)nc1)N1CCC=C(c2ccccc2)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide?
The InChIKey is HYYPASTUGJKGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)21(30)27-19-10-8-16(15-26-19)9-11-20(29)28-13-4-7-18(12-14-28)17-5-2-1-3-6-17/h1-3,5-11,15H,4,12-14H2,(H,26,27,30).
What are the key properties of 2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide?
2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 415.42 g/mol, XLogP of 4.30, 4 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-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 123445658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).